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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001465.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_1001465
loop_
_publ_author_name
'Riou, D'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Structure of a cobalt magnesium diphosphate: (MgₓCo₁₋ₓ)₂P₂O₇
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1583
_journal_page_last               1585
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     '(Mg0.54 Co0.46)2 (P2 O7)'
_chemical_formula_sum            'Co0.92 Mg1.08 O7 P2'
_chemical_name_systematic        'Magnesium cobalt diphosphate (1.1/0.9/1)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.74(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.977(1)
_cell_length_b                   8.330(2)
_cell_length_c                   9.032(9)
_cell_volume                     480.5
_refine_ls_R_factor_all          0.029
_cod_original_formula_sum        'Co.92 Mg1.08 O7 P2'
_cod_database_code               1001465
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-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
Mg1 Mg2+ 4 e 0.7329(1) 0.07039(8) 0.1097(1) 0.54 0 d
Co1 Co2+ 4 e 0.7329(1) 0.07039(8) 0.1097(1) 0.46 0 d
Mg2 Mg2+ 4 e 0.7989(1) 0.44150(9) 0.17327(8) 0.54 0 d
Co2 Co2+ 4 e 0.7989(1) 0.44150(9) 0.17327(8) 0.46 0 d
P1 P5+ 4 e 0.0311(1) 0.2268(1) 0.46732(9) 1. 0 d
P2 P5+ 4 e 0.4423(1) 0.2672(1) 0.2599(1) 1. 0 d
O1 O2- 4 e 0.2495(4) 0.3273(3) 0.1008(3) 1. 0 d
O2 O2- 4 e 0.0511(4) 0.3880(3) 0.3962(3) 1. 0 d
O3 O2- 4 e 0.8765(3) 0.2642(3) 0.0477(3) 1. 0 d
O4 O2- 4 e -0.0168(4) 0.0906(3) 0.3454(3) 1. 0 d
O5 O2- 4 e 0.4770(4) 0.4027(3) 0.3822(3) 1. 0 d
O6 O2- 4 e 0.3898(4) 0.1100(3) 0.3139(3) 1. 0 d
O7 O2- 4 e 0.6199(3) 0.2589(3) 0.2029(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Co2+ 2.000
P5+ 5.000
O2- -2.000
