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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/1/00/70/1007048.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_1007048
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Crystal structure of K~3~ P Cr~4~ O~16~: A second example of a
quaternary phosphorus
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              253
_journal_page_last               258
_journal_paper_doi               10.1016/0022-4596(81)90042-6
_journal_volume                  38
_journal_year                    1981
_chemical_formula_structural     'K3 P Cr4 O16'
_chemical_formula_sum            'Cr4 K3 O16 P'
_chemical_name_systematic        'Potassium tetrakis(chromato)phosphate'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.13(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.512(6)
_cell_length_b                   11.74(2)
_cell_length_c                   14.74(2)
_cell_volume                     1581.2
_refine_ls_R_factor_all          0.055
_cod_database_code               1007048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+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
Cr1 Cr6+ 4 a 0.4447 0.2361(3) 0.1411 1. 0 d
Cr2 Cr6+ 4 a 0.3327(4) 0.4351(3) 0.4588(2) 1. 0 d
Cr3 Cr6+ 4 a 0.3371(4) 0.0569(3) 0.4359(2) 1. 0 d
Cr4 Cr6+ 4 a 0.4491(4) 0.2643(3) 0.7614(2) 1. 0 d
P1 P5+ 4 a 0.1204(5) 0.2335(4) 0.4801(3) 1. 0 d
K1 K1+ 4 a 0.2080(6) 0.4622(5) 0.1725(3) 1. 0 d
K2 K1+ 4 a 0.1462(6) 0.2734(4) 0.8907(3) 1. 0 d
K3 K1+ 4 a 0.1884(6) 0.0097(5) 0.1606(4) 1. 0 d
O1 O2- 4 a 0.981(2) 0.165(1) 0.718(1) 1. 0 d
O2 O2- 4 a 0.994(2) 0.385(1) 0.688(1) 1. 0 d
O3 O2- 4 a 0.276(2) 0.233(2) 0.090(1) 1. 0 d
O4 O2- 4 a 0.042(3) 0.221(2) 0.567(2) 1. 0 d
O5 O2- 4 a 0.250(3) 0.494(3) 0.365(2) 1. 0 d
O6 O2- 4 a 0.968(3) 0.123(3) 0.950(2) 1. 0 d
O7 O2- 4 a 0.368(3) 0.473(2) 0.038(1) 1. 0 d
O8 O2- 4 a 0.212(2) 0.343(2) 0.495(2) 1. 0 d
O9 O2- 4 a -0.004(2) 0.431(2) .000(1) 1. 0 d
O10 O2- 4 a 0.333(2) 0.125(2) 0.341(1) 1. 0 d
O11 O2- 4 a 0.279(3) 0.065(2) 0.906(2) 1. 0 d
O12 O2- 4 a 0.214(2) 0.128(1) 0.494(1) 1. 0 d
O13 O2- 4 a 0.463(4) 0.383(2) 0.718(2) 1. 0 d
O14 O2- 4 a 0.288(2) 0.251(4) 0.744(2) 1. 0 d
O15 O2- 4 a 0.047(4) 0.311(3) 0.225(2) 1. 0 d
O16 O2- 4 a 0.501(2) 0.264(2) 0.888(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr6+ 6.000
P5+ 5.000
K1+ 1.000
O2- -2.000