#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007233.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_1007233
loop_
_publ_author_name
'Averbuch-Pouchot, M-T'
'Durif, A'
'Schuelke, U'
_publ_section_title
;
The calcium-potassium cyclodecaphosphate hexadecahydrate: Ca4 K2 P10
O30 . 16(H2 O)
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              1091
_journal_page_last               1100
_journal_volume                  33
_journal_year                    1996
_chemical_formula_structural     'Ca4 K2 (P10 O30) (H2 O)16'
_chemical_formula_sum            'Ca4 H32 K2 O46 P10'
_chemical_name_systematic
;
Tetracalcium dipotassium cyclo-decaphosphate 16-hydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.773(2)
_cell_length_b                   15.758(3)
_cell_length_c                   19.91409(20)
_cell_volume                     4635.9
_refine_ls_R_factor_all          0.046
_cod_original_formula_sum        'H32 Ca4 K2 O46 P10'
_cod_database_code               1007233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+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
Ca1 Ca2+ 4 a 0.38673(7) 0.91663(6) 0.25 1. 0 d
Ca2 Ca2+ 4 a 0.50686(8) 0.13818(7) 0.2500(3) 1. 0 d
Ca3 Ca2+ 4 a 0.68910(9) 0.86782(9) 0.02917(7) 1. 0 d
Ca4 Ca2+ 4 a 0.31095(9) 0.13229(9) 0.97174(7) 1. 0 d
K1 K1+ 4 a 0.6375(2) 0.7735(2) 0.2501(4) 1. 0 d
K2 K1+ 4 a 0.1733(2) 0.0082(2) 0.1323(2) 1. 0 d
P1 P5+ 4 a 0.4763(1) 0.8439(1) 0.10250(9) 1. 0 d
P2 P5+ 4 a 0.4369(1) 0.0284(1) 0.10336(9) 1. 0 d
P3 P5+ 4 a 0.6263(1) 0.0693(1) 0.1063(1) 1. 0 d
P4 P5+ 4 a 0.7670(2) 0.1578(1) 0.0275(1) 1. 0 d
P5 P5+ 4 a 0.7127(1) 0.1958(1) 0.8899(1) 1. 0 d
P6 P5+ 4 a 0.5238(1) 0.1562(1) 0.89861(9) 1. 0 d
P7 P5+ 4 a 0.5632(1) -0.0283(1) 0.89756(9) 1. 0 d
P8 P5+ 4 a 0.3737(1) -0.0693(1) 0.8952(1) 1. 0 d
P9 P5+ 4 a 0.2328(1) 0.8420(1) 0.97348(9) 1. 0 d
P10 P5+ 4 a 0.2873(1) 0.8036(1) 0.1115(1) 1. 0 d
O1 O2- 4 a 0.8888(4) 0.7125(3) 0.0853(3) 1. 0 d
O2 O2- 4 a 0.5484(3) 0.8114(3) 0.0576(3) 1. 0 d
O3 O2- 4 a 0.0096(4) 0.3469(3) 0.6759(3) 1. 0 d
O4 O2- 4 a 0.9444(4) 0.5653(3) 0.0755(3) 1. 0 d
O5 O2- 4 a 0.5602(4) -0.0281(3) 0.6783(2) 1. 0 d
O6 O2- 4 a 0.6408(4) -0.0683(4) 0.5699(3) 1. 0 d
O7 O2- 4 a 0.0249(4) 0.4276(4) 0.0758(3) 1. 0 d
O8 O2- 4 a 0.8737(4) 0.6043(4) 0.6742(3) 1. 0 d
O9 O2- 4 a 0.1646(5) 0.5163(4) 0.0972(3) 1. 0 d
O10 O2- 4 a 0.1695(4) 0.3646(4) 0.0555(3) 1. 0 d
O11 O2- 4 a 0.6637(4) 0.5974(4) 0.5524(4) 1. 0 d
O12 O2- 4 a 0.2795(4) 0.2490(4) 0.0384(3) 1. 0 d
O13 O2- 4 a 0.7549(4) 0.1394(4) -0.0516(3) 1. 0 d
O14 O2- 4 a 0.2877(4) 0.8597(4) 0.3295(3) 1. 0 d
O15 O2- 4 a 0.7418(4) 0.7802(4) 0.3868(3) 1. 0 d
O16 O2- 4 a 0.1115(3) 0.2880(4) -0.0843(3) 1. 0 d
O17 O2- 4 a 0.4518(4) 0.1888(4) -0.0574(3) 1. 0 d
O18 O2- 4 a -0.0092(3) 0.6529(4) 0.3248(2) 1. 0 d
O19 O2- 4 a 0.0550(4) 0.4344(3) -0.0742(3) 1. 0 d
O20 O2- 4 a 0.4397(4) 0.0276(3) 0.3226(2) 1. 0 d
O21 O2- 4 a 0.3592(4) 0.0683(4) 0.4314(3) 1. 0 d
O22 O2- 4 a -0.0265(4) 0.5727(4) -0.0748(3) 1. 0 d
O23 O2- 4 a 0.1253(4) 0.3940(4) 0.3261(3) 1. 0 d
O24 O2- 4 a 0.8351(4) 0.4839(3) -0.0953(3) 1. 0 d
O25 O2- 4 a 0.8307(4) 0.6349(4) -0.0546(3) 1. 0 d
O26 O2- 4 a 0.7198(4) 0.7499(4) -0.0376(3) 1. 0 d
O27 O2- 4 a 0.3369(4) 0.4020(4) 0.4486(4) 1. 0 d
O28 O2- 4 a 0.2447(4) 0.8608(3) 0.0519(3) 1. 0 d
O29 O2- 4 a 0.7119(4) 0.1418(5) 0.6717(4) 1. 0 d
O30 O2- 4 a 0.2574(4) 0.2206(4) 0.6148(3) 1. 0 d
O31 O2- 4 a 0.2582(4) 0.0201(4) 0.2514(9) 1. 2 d
O32 O2- 4 a 0.0774(6) 0.2244(4) 0.2497(8) 1. 2 d
O33 O2- 4 a 0.4304(7) 0.2233(5) 0.3345(4) 1. 2 d
O34 O2- 4 a 0.1642(5) 0.0727(5) 0.5121(5) 1. 2 d
O35 O2- 4 a 0.2934(7) 0.3372(7) 0.256(2) 1. 2 d
O36 O2- 4 a 0.7043(6) 0.9382(5) 0.2464(9) 1. 2 d
O37 O2- 4 a 0.5063(5) 0.3422(6) 0.0092(6) 1. 2 d
O38 O2- 4 a 0.052(1) 0.871(1) 0.328(2) 1. 2 d
O39 O2- 4 a 0.673(1) 0.3212(6) 0.3599(5) 1. 2 d
O40 O2- 4 a 0.876(1) 0.909(2) 0.186(1) 1. 2 d
O41 O2- 4 a 0.942(2) 0.085(1) 0.3272(7) 1. 2 d
O42 O2- 4 a 0.8350(4) -0.0717(5) 0.4891(5) 1. 2 d
O43 O2- 4 a 0.383(1) 0.1975(8) 0.1895(9) 1. 2 d
O44 O2- 4 a 0.0085(9) 0.168(1) 0.4765(9) 1. 2 d
O45 O2- 4 a 0.048(2) 0.876(2) 0.148(1) 1. 2 d
O46 O2- 4 a 0.161(2) 0.012(2) 0.368(1) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
