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#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001343.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_1001343
loop_
_publ_author_name
'Leclaire, A'
'Monier, J C'
'Raveau, B'
_publ_section_title
;
TlMo₂P₃O₁₂: A Molybdenophosphate with a Tunnel Structure
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              301
_journal_page_last               305
_journal_paper_doi               10.1016/0022-4596(85)90297-X
_journal_volume                  59
_journal_year                    1985
_chemical_formula_structural     'Tl Mo2 P3 O12'
_chemical_formula_sum            'Mo2 O12 P3 Tl'
_chemical_name_systematic        'Thallium molybdenophosphate *'
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.836(1)
_cell_length_b                   9.255(1)
_cell_length_c                   12.288(1)
_cell_volume                     1004.9
_refine_ls_R_factor_all          0.055
_cod_database_code               1001343
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo4+ 8 e 0.24728(18) 0.029870(9) 0.10109(7) 1. 0 d
Tl1 Tl3+ 4 d -0.18018(23) 0.16397(13) 0.25 1. 0 d
P1 P4+ 4 c -0.0255(5) 0.25 0. 1. 0 d
P2 P4+ 8 e 0.4084(4) 0.3602(3) 0.1296(2) 1. 0 d
O1 O2- 4 d 0.2147(16) 0.0175(14) 0.25 1. 0 d
O2 O2- 8 e 0.1234(19) -0.1507(14) 0.0703(9) 1. 0 d
O3 O2- 8 e 0.2986(14) 0.0495(10) -0.0606(8) 1. 0 d
O4 O2- 8 e 0.3866(14) 0.1994(9) 0.1222(9) 1. 0 d
O5 O2- 8 e 0.4287(12) -0.1052(11) 0.1153(10) 1. 0 d
O6 O2- 8 e 0.0666(16) 0.1624(13) 0.0803(8) 1. 0 d
O7 O2- 4 d 0.3564(20) 0.4099(18) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Tl3+ 3.000
P4+ 4.330
O2- -2.000
_cod_duplicate_entry 1001342
