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#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007244.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_1007244
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Crystal structure of an ammonium phospho-chromate: (N H4)3 P Cr4 O16
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              381
_journal_page_last               384
_journal_paper_doi               10.1016/0022-4596(81)90450-3
_journal_volume                  36
_journal_year                    1981
_chemical_formula_structural     '(N H4)3 (P Cr4 O16)'
_chemical_formula_sum            'Cr4 H12 N3 O16 P'
_chemical_name_systematic        'Triammonium tetrachromatophosphate'
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.033(8)
_cell_length_b                   12.033(8)
_cell_length_c                   10.032(8)
_cell_volume                     1258.0
_refine_ls_R_factor_all          0.054
_cod_original_sg_symbol_H-M      'R 3 m H'
_cod_original_formula_sum        'H12 Cr4 N3 O16 P'
_cod_database_code               1007244
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+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+ 9 b 0.8756 -0.8756(2) 0.5075(3) 1. 0 d
Cr2 Cr6+ 3 a 0. 0. 0. 1. 0 d
P1 P5+ 3 a 0. 0. 0.3257(4) 1. 0 d
O1 O2- 9 b 0.9312 -0.9312 0.3646(11) 1. 0 d
O2 O2- 18 c -0.0191(10) 0.2269(2) 0.5803(13) 1. 0 d
O3 O2- 9 b 0.8084 -0.8084(13) 0.4461(17) 1. 0 d
O4 O2- 3 a 0. 0. 0.1778(14) 1. 0 d
O5 O2- 9 b 0.9271 -0.9271(8) 0.9456(9) 1. 0 d
N1 N3- 9 b -0.5152 0.5152(11) 0.4676(9) 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr6+ 6.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
