#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/36/8103622.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_8103622
loop_
_publ_author_name
'Rapoport, P.A.'
'Burnham, C.W.'
_publ_section_title
;
 Ferrobustamite. The crystal structures of two Ca, Fe bustamite-type
 pyroxenoids
;
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
_journal_page_first              419
_journal_page_last               438
_journal_volume                  138
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca Fe O6 Si2'
_chemical_name_mineral           Ferrobustamite
_chemical_name_systematic        '(Ca Fe) (Si O3)2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M   'A -1'
_cell_angle_alpha                90.367
_cell_angle_beta                 95.317
_cell_angle_gamma                103.967
_cell_formula_units_Z            6
_cell_length_a                   7.691
_cell_length_b                   7.112
_cell_length_c                   13.765
_cell_volume                     727.197
_citation_journal_id_ASTM        ZEKGAX
_database_code_amcsd             0020117
_exptl_crystal_density_diffrn    3.398
_cod_data_source_file            Rapoport_ZEKGAX_1973_1019.cif
_cod_data_source_block           Ca1Fe1O6Si2
_cod_original_cell_volume        727.1967
_cod_original_sg_symbol_H-M      'P -1 (-a,-b+c,b+c)'
_cod_original_formula_sum        'Ca1 Fe1 O6 Si2'
_cod_database_code               8103622
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
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
Si1 Si+4 0.1751 0.3904 0.6368 1 0.0
Fe1 Fe+2 0.2067 0.4266 0.3731 0.77 0.0
Fe3 Fe+2 0.5 0.25 0.25 0.93 0.0
O1 O-2 0.4304 0.2376 0.4011 1 0.0
Ca1 Ca+2 0.2067 0.4266 0.3731 0.23 0.0
Si3 Si+4 0.3935 0.7179 0.5226 1 0.0
O3 O-2 0.3141 0.4724 0.7312 1 0.0
Fe4 Fe+2 0.5 0.75 0.25 0.08 0.0
O8 O-2 0.274 0.88 0.5388 1 0.0
Fe2 Fe+2 0.1989 0.9391 0.3759 0.22 0.0
O2 O-2 0.4021 0.7096 0.4068 1 0.0
O9 O-2 0.1866 0.1703 0.6176 1 0.0
O7 O-2 0.254 0.5108 0.5424 1 0.0
O6 O-2 0.0295 0.1638 0.3744 1 0.0
Si2 Si+4 0.1775 0.9426 0.6312 1 0.0
Ca4 Ca+2 0.5 0.75 0.25 0.92 0.0
Ca2 Ca+2 0.1989 0.9391 0.3759 0.78 0.0
Ca3 Ca+2 0.5 0.25 0.25 0.07 0.0
O4 O-2 0.3032 0.9279 0.7303 1 0.0
O5 O-2 0.0276 0.6155 0.351 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020117
