#------------------------------------------------------------------------------
#$Date: 2019-10-01 03:01:02 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/23/1552363.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_1552363
loop_
_publ_author_name
'Tobase, T.'
'Yoshiasa, A.'
'Jinnouchi, S.'
'Kitahara, G.'
'Hongu, H.'
'Tokuda, M.'
'Okube, M.'
'Sugiyama, K.'
_publ_section_title
;
 Crystal structure, large distortion of the Zn tetrahedron, and
 statistical displacement of water molecules in skorpionite : Cc model
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              178
_journal_page_last               188
_journal_paper_doi               10.2465/jmps.180801
_journal_volume                  114
_journal_year                    2019
_chemical_formula_sum            'C H4 Ca3 O14 P2 Zn2'
_chemical_name_common            Ca3Zn2(PO4)2CO3(OH)2H2O
_chemical_name_mineral           skorpionite
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.752(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0570(14)
_cell_length_b                   9.3346(5)
_cell_length_c                   6.5322(4)
_cell_volume                     1160.67(13)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            skorpionite-Cc.cif
_cod_data_source_block           skorpionite_Cc
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Ca3 Zn2 P2 C O14 H4'
_cod_database_code               1552363
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Zn1 1.0 0.65281(4) 0.04378(13) 0.90165(10) Uiso 0.0132(3) Zn
Zn2 1.0 0.81139(4) 0.45576(13) 0.07878(10) Uiso 0.0126(3) Zn
Ca1 1.0 0.48221(16) 0.59768(7) 0.7398(4) Uiso 0.00972(17) Ca
Ca2 1.0 0.64640(10) 0.3352(2) 0.6117(3) Uiso 0.0086(3) Ca
Ca3 1.0 0.81788(10) 0.8353(2) 0.8683(3) Uiso 0.0103(4) Ca
P1 1.0 0.66004(14) 0.6667(3) 0.6405(3) Uiso 0.0079(5) P
P2 1.0 0.80408(14) 0.1664(3) 0.8390(3) Uiso 0.0079(5) P
C1 1.0 0.4796(8) 0.7185(4) 0.2433(18) Uiso 0.0105(9) C
O1 1.0 0.6175(4) 0.9259(7) 0.1139(9) Uiso 0.0079(12) O
O2 1.0 0.7536(4) 0.0498(7) 0.9233(13) Uiso 0.0128(14) O
O3 1.0 0.6290(4) 0.2518(8) 0.9520(9) Uiso 0.0114(13) O
O4 1.0 0.7094(4) 0.5503(8) 0.5610(12) Uiso 0.0130(14) O
O5 1.0 0.8479(4) 0.4268(7) 0.3634(11) Uiso 0.0124(14) O
O6 1.0 0.8384(4) 0.2477(8) 0.0219(10) Uiso 0.0126(13) O
O7 1.0 0.6992(4) 0.7679(8) 0.7931(11) Uiso 0.0132(14) O
O8 1.0 0.6047(3) 0.5836(7) 0.7506(11) Uiso 0.0098(13) O
O9 1.0 0.7669(5) 0.2654(8) 0.6878(10) Uiso 0.0125(14) O
O10 1.0 0.8619(4) 0.0839(8) 0.7247(12) Uiso 0.0148(15) O
O11 1.0 0.4516(4) 0.6454(8) 0.3846(10) Uiso 0.0159(15) O
O12 1.0 0.5109(4) 0.6448(8) 0.0986(10) Uiso 0.0117(13) O
O13 1.0 0.4834(7) 0.8540(3) 0.242(2) Uiso 0.0212(7) O
O14 1.0 0.4820(12) 0.8488(4) 0.743(4) Uiso 0.073(2) O
H11 1.0 0.5672 0.9133 0.1293 Uiso 0.012 H
H51 1.0 0.8988 0.4117 0.3619 Uiso 0.019 H
H141 1.0 0.4836 0.9479 0.7361 Uiso 0.110 H
H142 1.0 0.4739 0.8467 0.9272 Uiso 0.110 H
