#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:32:32 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1287 $
#$URL: svn://crystallography.net/testcod/cif/4/00/00/4000071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000071
loop_
_publ_author_name
'Deng, Xuebin'
'Tao, Juzhou'
'Yang, Xiaojing'
'Ma, Hui'
'Richardson, James W.'
'Zhao, Xinhua'
_publ_section_title
;
 Novel Trigonal ZrWMoO8Structure and Its Transformations
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1733
_journal_page_last               1740
_journal_paper_doi               10.1021/cm071605y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Mo O8 W Zr'
_chemical_formula_weight         499.00
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             2006-06-29T21:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-29T21:52  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   5.84039(10)
_cell_length_b                   5.84039
_cell_length_c                   6.06707(17)
_cell_volume                     179.223(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_pd_block_id                     2006-06-29T21:52|TRI750|tri750|tri750
_pd_phase_name                   tri750
_pd_proc_ls_prof_R_factor        0.0588
_pd_proc_ls_prof_wR_expected     0.0280
_pd_proc_ls_prof_wR_factor       0.0830
_refine_ls_goodness_of_fit_all   2.98
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08807
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            cm071605y-file001.cif
_cod_data_source_block           TRI750_publ
_cod_original_cell_volume        179.223(7)
_cod_original_sg_symbol_H-M      'p -3 m 1'
_cod_original_formula_sum        'Mo1.00 O8 W1.00 Zr'
_cod_database_code               4000071
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 y-x,+y,+z
5 -y,-x,+z
6 +x,x-y,+z
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 x-y,-y,-z
-5 +y,+x,-z
-6 -x,y-x,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
ZR Zr1 0.0 0.0 0.0 1.0 Uiso 0.0251(15) 1
MO Mo1 0.33333 0.66667 0.28837(31) 0.5 Uiso 0.0191(8) 2
O O1 0.1638(8) 0.8362(8) 0.1955(18) 1.0 Uiso 0.0504(25) 6
O O4 0.33333 0.66667 0.5523(32) 1.0 Uiso 0.089(7) 2
W W1 0.33333 0.66667 0.28837(31) 0.5 Uiso 0.0191(8) 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr1 O1 89.5(4) 1_545 . 2_665 N
O1 Zr1 O1 89.5(4) 1_545 . 3_455 N
O1 Zr1 O1 180.0 1_545 . -1_565 N
O1 Zr1 O1 90.5(4) 1_545 . -2_445 N
O1 Zr1 O1 90.5(4) 1_545 . -3_655 N
O1 Zr1 O1 89.5(4) 2_665 . 3_455 N
O1 Zr1 O1 90.5(4) 2_665 . -1_565 N
O1 Zr1 O1 180.0 2_665 . -2_445 N
O1 Zr1 O1 90.5(4) 2_665 . -3_655 N
O1 Zr1 O1 90.5(4) 3_455 . -1_565 N
O1 Zr1 O1 90.5(4) 3_455 . -2_445 N
O1 Zr1 O1 179.9802 3_455 . -3_655 N
O1 Zr1 O1 89.5(4) -1_565 . -2_445 N
O1 Zr1 O1 89.5(4) -1_565 . -3_655 N
O1 Zr1 O1 89.5(4) -2_445 . -3_655 N
O1 Mo1 O1 110.72(31) 1_555 . 2_665 N
O1 Mo1 O1 110.72(31) 1_555 . 3_565 N
O1 Mo1 O4 108.19(33) 1_555 . 1_555 N
O1 Mo1 O1 110.72(31) 2_665 . 3_565 N
O1 Mo1 O4 108.19(33) 2_665 . 1_555 N
O1 Mo1 O4 108.19(33) 3_565 . 1_555 N
Zr1 O1 Mo1 162.6(6) 1_565 . 1_555 N
Zr1 O1 W1 162.6(6) 1_565 . 1_555 N
Mo1 O1 W1 0.0 1_555 . 1_555 N
Mo1 O4 W1 0.0 1_555 . 1_555 N
O1 W1 O1 110.72(31) 1_555 . 2_665 N
O1 W1 O1 110.72(31) 1_555 . 3_565 N
O1 W1 O4 108.19(33) 1_555 . 1_555 N
O1 W1 O1 110.72(31) 2_665 . 3_565 N
O1 W1 O4 108.19(33) 2_665 . 1_555 N
O1 W1 O4 108.19(33) 3_565 . 1_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 2.038(10) . 1_545 N
Zr1 O1 2.038(10) . 2_665 N
Zr1 O1 2.038(10) . 3_455 N
Zr1 O1 2.038(10) . -1_565 N
Zr1 O1 2.038(10) . -2_445 N
Zr1 O1 2.038(10) . -3_655 N
Mo1 O1 1.805(9) . 1_555 N
Mo1 O1 1.805(9) . 2_665 N
Mo1 O1 1.805(9) . 3_565 N
Mo1 O4 1.601(20) . 1_555 N
O1 Zr1 2.038(10) . 1_565 N
O1 Mo1 1.805(9) . 1_555 N
O1 W1 1.805(9) . 1_555 N
O4 Mo1 1.601(20) . 1_555 N
O4 W1 1.601(20) . 1_555 N
W1 O1 1.805(9) . 1_555 N
W1 O1 1.805(9) . 2_665 N
W1 O1 1.805(9) . 3_565 N
W1 O4 1.601(20) . 1_555 N
