#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000217.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000217
loop_
_publ_author_name
'Laughon, R. B.'
_publ_section_title
;
 The crystal structure of kinoite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              193
_journal_page_last               200
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Ca2 Cu2 H4 O12 Si3'
_chemical_name_mineral           Kinoite
_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                 96.18
_cell_angle_gamma                90
_cell_length_a                   6.991
_cell_length_b                   12.884
_cell_length_c                   5.655
_cell_formula_units_Z            2
_cell_volume                     506.397
_database_code_amcsd             0000222
_exptl_crystal_density_diffrn    3.197
_cod_original_formula_sum        'Cu2 Ca2 Si3 O12 H4'
_cod_database_code               9000217
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 0.48190 0.25000 0.21790
Cu2 0.48840 0.25000 0.71390
Ca 0.84610 0.10610 0.02690
Si1 0.23370 0.08030 0.45180
Si2 0.94320 0.25000 0.54770
O1 0.81070 0.25000 0.76240
O2 0.08470 0.14850 0.59010
O3 0.43480 0.14750 0.45730
O4 0.83440 0.25000 0.28470
O5 0.15390 0.04980 0.18670
O6 0.72010 0.01890 0.36760
O7 0.50730 0.14750 0.97140
H1 0.40000 0.08000 0.98000
H2 0.62000 0.14000 0.80000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000222
