#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009443.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_9009443
loop_
_publ_author_name
'Taylor, H. F. W.'
_publ_section_title
;
 The crystal structure of kilchoanite, Ca6(SiO4)(Si3O10), with
 some comments on related phases
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              26
_journal_page_last               31
_journal_paper_doi               10.1180/minmag.1971.038.293.03
_journal_volume                  38
_journal_year                    1971
_chemical_compound_source        'Kilchoan, Ardnamurchan, Scotland'
_chemical_formula_sum            'Ca3 O7 Si2'
_chemical_name_mineral           Kilchoanite
_space_group_IT_number           46
_symmetry_space_group_name_Hall  'I -2c 2'
_symmetry_space_group_name_H-M   'I 2 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.42
_cell_length_b                   5.09
_cell_length_c                   21.95
_cell_formula_units_Z            8
_cell_volume                     1275.905
_database_code_amcsd             0014452
_exptl_crystal_density_diffrn    3.003
_cod_original_formula_sum        'Ca3 Si2 O7'
_cod_database_code               9009443
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,1/2+z
1/2+x,1/2-y,+z
x,y,1/2-z
1/2+x,1/2+y,-z
x,-y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 -0.01340 0.00000 0.00000 0.02153
Ca2 0.28600 0.00300 0.25000 0.01646
Ca3 0.01070 0.00500 0.16790 0.01520
Ca4 0.21770 0.50100 0.10400 0.01267
Si1 0.09700 0.42600 0.25000 0.01646
Si2 0.40800 0.94000 0.09970 0.01267
Si3 0.24000 0.00000 0.00000 0.01773
O1 0.16400 0.29700 0.19190 0.01520
O2 -0.03300 0.29300 0.25000 0.02660
O3 0.09800 0.75900 0.25000 0.01140
O4 0.34600 0.79300 0.15840 0.01520
O5 0.03500 0.70700 0.09190 0.01646
O6 0.33400 0.80200 0.04020 0.02660
O7 0.40400 0.25500 0.09540 0.00760
O8 0.16000 0.17900 0.04120 0.02406
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014452
