#------------------------------------------------------------------------------
#$Date: 2019-10-01 03:01:41 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/23/1552364.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_1552364
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 : C2/c 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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.6773(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0715(8)
_cell_length_b                   9.3321(3)
_cell_length_c                   6.5338(3)
_cell_volume                     1161.60(8)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            skorpionite-C2c.cif
_cod_data_source_block           skorpionite_C2c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ca3 Zn2 P2 C O14 H4'
_cod_database_code               1552364
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x,y,-z+1/2
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,-y+1/2,-z
7 -x+1/2,y+1/2,-z+1/2
8 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
Zn 1.0 0.17072(2) 0.04400(3) 0.41146(4) Uiso 0.01305(15) Zn
Ca1 1.0 0.000000 0.59770(7) 0.250000 Uiso 0.00981(17) Ca
Ca2 1.0 0.16426(2) 0.33523(5) 0.12164(7) Uiso 0.00959(15) Ca
P 1.0 0.17799(3) 0.66658(6) 0.15076(8) Uiso 0.00804(17) P
C 1.0 0.000000 0.2812(4) 0.250000 Uiso 0.0117(6) C
O1 1.0 0.21625(9) 0.7666(2) 0.3027(3) Uiso 0.0130(3) O
O2 1.0 0.22783(10) 0.55005(17) 0.0686(3) Uiso 0.0132(4) O
O3 1.0 0.12143(9) 0.5837(2) 0.2628(3) Uiso 0.0125(3) O
O4 1.0 0.14508(10) 0.74810(18) -0.0348(3) Uiso 0.0125(3) O
O5 1.0 0.000000 0.1459(3) 0.250000 Uiso 0.0213(6) O
O6 1.0 0.02960(9) 0.3549(2) 0.1068(3) Uiso 0.0139(3) O
O7 1.0 0.13477(9) 0.07368(18) 0.1252(3) Uiso 0.0100(3) O
O8 0.5000 0.0057(5) 0.8493(4) 0.2098(8) Uiso 0.0352(14) O
H71 1.0 0.0895 0.0888 0.1411 Uiso 0.015 H
H81 1.0 0.0 0.9429 0.25 Uiso 0.053 H
H82 0.5000 0.0106 0.8419 0.0583 Uiso 0.053 H
