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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/96/1529672.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_1529672
loop_
_publ_author_name
'Bokii, G.B.'
'Pal'chik, N.A.'
'Antipin, M.Yu.'
_publ_section_title
;
 More precise determination of syngenite crystal structure
;
_journal_name_full
;
Trudy Instituta Geologii I Geofiziki, Akademiya Nauk SSSR, Sibirskoe Otdelenie
;
_journal_page_first              3
_journal_page_last               7
_journal_volume                  385
_journal_year                    1978
_chemical_formula_sum            'Ca H2 K2 O9 S2'
_chemical_name_systematic        'K2 Ca (S O4)2 (H2 O)'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.153
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.225
_cell_length_b                   7.127
_cell_length_c                   9.727
_cell_volume                     418.445
_citation_journal_id_ASTM        TGGSAV
_cod_data_source_file            Bokii_TGGSAV_1978_154.cif
_cod_data_source_block           H2Ca1K2O9S2
_cod_original_formula_sum        'H2 Ca1 K2 O9 S2'
_cod_database_code               1529672
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 0.4495 0.25 0.5655 1 0.0
S2 S+6 0.2666 0.25 0.6373 1 0.0
Ca1 Ca+2 0.3325 0.25 0.96797 1 0.0
O3 O-2 0.0533 0.25 0.5305 1 0.0
O2 O-2 0.5018 0.25 0.2249 1 0.0
O7 O-2 0.6938 0.0836 0.9815 1 0.0
O1 O-2 0.0191 0.25 0.1183 1 0.0
K1 K+1 0.1956 0.00696 0.3361 1 0.0
S1 S+6 0.8391 0.25 0.9893 1 0.0
H1 H+1 0.571 0.152 0.249 1 0.0
O5 O-2 0.2816 0.0838 0.7308 1 0.0
O6 O-2 0.9405 0.25 0.8664 1 0.0
