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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001374.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_1001374
loop_
_publ_author_name
'Riou, D'
'Labbe, P'
'Goreaud, M'
_publ_section_title
;
Les pyrophosphates A(II)~x~ M P~2~ O~7~: Synthese et etude structurale
de Ba Co P~2~ O~7~ et Ba Ni P~2~ O~7~
;
_journal_coden_ASTM              CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first              1751
_journal_page_last               1756
_journal_volume                  307
_journal_year                    1988
_chemical_formula_structural     'Ca Co P2 O7'
_chemical_formula_sum            'Ca Co O7 P2'
_chemical_name_systematic        'Calcium cobalt diphosphate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.407(6)
_cell_angle_beta                 83.264(5)
_cell_angle_gamma                87.579(6)
_cell_formula_units_Z            2
_cell_length_a                   6.5476(3)
_cell_length_b                   6.5441(6)
_cell_length_c                   6.5743(5)
_cell_volume                     256.4
_refine_ls_R_factor_all          0.029
_cod_database_code               1001374
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
Ca1 Ca2+ 2 i 0.12125(6) 0.79788(7) 0.73522(6) 1. 0 d
Co1 Co2+ 2 i 0.35252(4) 0.22913(4) 0.89645(5) 1. 0 d
P1 P5+ 2 i 0.65607(7) 0.67868(8) 0.63701(8) 1. 0 d
P2 P5+ 2 i 0.14190(7) 0.74041(7) 0.23083(7) 1. 0 d
O1 O2- 2 i 0.0590(2) 0.8592(2) 0.3759(2) 1. 0 d
O2 O2- 2 i 0.3143(3) 0.8665(3) 0.0487(3) 1. 0 d
O3 O2- 2 i 0.7372(2) 0.7458(2) 0.7893(3) 1. 0 d
O4 O2- 2 i 0.3760(3) 0.1505(3) 0.6006(3) 1. 0 d
O5 O2- 2 i 0.5843(2) 0.4227(3) 0.2534(3) 1. 0 d
O6 O2- 2 i 0.9779(2) 0.6759(3) 0.1204(2) 1. 0 d
O7 O2- 2 i 0.7603(3) 0.4790(2) 0.6033(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Co2+ 2.000
P5+ 5.000
O2- -2.000