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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/30/9003066.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_9003066
loop_
_publ_author_name
'Grey, I. E.'
'Mumme, W. G.'
'Pekov, I. V.'
'Pushcharovsky, D. Y.'
_publ_section_title
;
 The crystal structure of chromian kassite from the Saranovskoye deposit,
 Northern Urals, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1331
_journal_page_last               1335
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Ca O6 Ti2'
_chemical_name_mineral           Kassite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.43
_cell_angle_gamma                90
_cell_length_a                   5.275
_cell_length_b                   9.009
_cell_length_c                   9.557
_cell_formula_units_Z            4
_cell_volume                     454.160
_database_code_amcsd             0003155
_exptl_crystal_density_diffrn    3.391
_cod_original_formula_sum        'Ca Ti2 O6'
_cod_database_code               9003066
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00630 0.48210 0.25050 0.02440
Ti1 0.00560 0.16050 0.49270 0.02290
Ti2 0.00100 0.18150 0.99200 0.02390
O1 0.38000 0.49730 0.38660 0.02300
O1a 0.88500 0.99710 0.87840 0.02400
O2 0.68300 0.81670 0.12110 0.02300
O2a 0.18900 0.31440 0.62380 0.02400
O3 0.80700 0.31050 0.39550 0.02600
O3a 0.31000 0.81440 0.89940 0.02400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003155
