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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/1/00/72/1007255.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_1007255
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Crystal structure of Na3 P Cr3 O13 (H2 O)13: A new type of
chromophosphoric anion
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              325
_journal_page_last               333
_journal_paper_doi               10.1016/0022-4596(80)90153-X
_journal_volume                  33
_journal_year                    1980
_chemical_formula_structural     'Na3 (P Cr3 O13) (H2 O)3'
_chemical_formula_sum            'Cr3 H6 Na3 O16 P'
_chemical_name_systematic
;
Sodium tris(chromato)phosphate(V) trihydrate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.72(3)
_cell_length_b                   14.89(3)
_cell_length_c                   16.59(3)
_cell_volume                     2895.1
_refine_ls_R_factor_all          0.063
_cod_original_formula_sum        'H6 Cr3 Na3 O16 P'
_cod_database_code               1007255
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+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
Na1 Na1+ 4 a 0.4963(5) 0.3773(5) 0.3141(4) 1. 0 d
Na2 Na1+ 4 a 0.1777(6) 0.1170(4) 0.1693(4) 1. 0 d
Na3 Na1+ 4 a 0.3152(5) 0.3685(4) 0.4912(4) 1. 0 d
Na4 Na1+ 4 a 0.8922(5) 0.1203(4) 0.1022(4) 1. 0 d
Na5 Na1+ 4 a -0.0184(6) 0.1308(6) 0.3295(4) 1. 0 d
Na6 Na1+ 4 a 0.6095(5) 0.1238(4) 0.0192(4) 1. 0 d
P1 P5+ 4 a -0.0017(3) 0.4465(3) 0.2085 1. 0 d
P2 P5+ 4 a 0.4807(3) 0.1906(3) 0.4298(2) 1. 0 d
Cr1 Cr6+ 4 a 0.8284(2) 0.8211(1) 0.3028(2) 1. 0 d
Cr2 Cr6+ 4 a 0.0705(2) 0.3248(1) 0.0548(2) 1. 0 d
Cr3 Cr6+ 4 a 0.8164(2) 0.3051(2) 0.2664(2) 1. 0 d
Cr4 Cr6+ 4 a 0.3073(2) 0.0540(1) 0.3507(2) 1. 0 d
Cr5 Cr6+ 4 a 0.6705(2) 0.0665(2) 0.3520(2) 1. 0 d
Cr6 Cr6+ 4 a 0.5514(2) 0.4211(1) 0.0847(2) 1. 0 d
O1 O2- 4 a 0.2000(9) 0.3442(7) 0.0368(7) 1. 0 d
O2 O2- 4 a 0.6812(10) 0.3194(8) 0.2713(6) 1. 0 d
O3 O2- 4 a 0.1742(10) 0.3248(7) 0.3994(7) 1. 0 d
O4 O2- 4 a 0.0051(8) 0.0460(7) 0.2047(6) 1. 0 d
O5 O2- 4 a 0.2961(10) 0.3366(8) 0.2693(7) 1. 0 d
O6 O2- 4 a -0.0007(10) 0.1568(13) 0.4761(8) 1. 0 d
O7 O2- 4 a 0.0784(11) 0.4133(8) 0.2794(7) 1. 0 d
O8 O2- 4 a 0.0507(9) 0.2247(7) 0.0879(7) 1. 0 d
O9 O2- 4 a 0.1180(8) 0.2291(6) 0.2685(6) 1. 0 d
O10 O2- 4 a 0.8479(9) 0.2249(7) 0.2063(7) 1. 0 d
O11 O2- 4 a 0.8815(10) 0.4087(8) 0.2294(7) 1. 0 d
O12 O2- 4 a 0.0349(10) 0.4023(12) 0.1299(10) 1. 0 d
O13 O2- 4 a 0.8724(10) 0.2798(7) 0.3482(8) 1. 0 d
O14 O2- 4 a 0.8029(12) 0.0816(9) 0.3713(8) 1. 0 d
O15 O2- 4 a 0.4770(8) 0.2892(8) 0.4390(6) 1. 0 d
O16 O2- 4 a 0.3257(9) 0.0423(6) 0.2565(7) 1. 0 d
O17 O2- 4 a 0.1761(10) 0.0606(7) 0.3712(6) 1. 0 d
O18 O2- 4 a 0.5969(9) 0.1619(8) 0.3923(6) 1. 0 d
O19 O2- 4 a 0.3744(9) 0.4774(7) 0.3925(6) 1. 0 d
O20 O2- 4 a 0.6476(12) 0.0621(9) 0.2575(9) 1. 0 d
O21 O2- 4 a 0.4505(8) 0.0247(6) 0.0636(6) 1. 0 d
O22 O2- 4 a 0.6825(8) 0.3826(6) 0.0822(6) 1. 0 d
O23 O2- 4 a 0.4721(9) 0.3555(8) 0.0118(7) 1. 0 d
O24 O2- 4 a 0.4969(9) 0.4015(11) 0.1692(7) 1. 0 d
O25 O2- 4 a 0.3795(8) 0.1594(7) 0.3757(6) 1. 0 d
O26 O2- 4 a 0.635(1) 0.4721(7) 0.3975(7) 1. 0 d
O27 O2- 4 a 0.3294(9) 0.2027(6) 0.1179(6) 1. 2 d
O28 O2- 4 a 0.5647(10) 0.1921(7) 0.1510(6) 1. 2 d
O29 O2- 4 a 0.7741(8) 0.2181(6) 0.0155(6) 1. 2 d
O30 O2- 4 a -0.0436(9) 0.4371(7) 0.4751(6) 1. 2 d
O31 O2- 4 a 0.0176(9) 0.0355(6) 0.0467(6) 1. 2 d
O32 O2- 4 a 0.7288(8) 0.0216(7) 0.1004(6) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
P5+ 5.000
Cr6+ 6.000
O2- -2.000
H1+ 1.000
