#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/10/9001012.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_9001012
loop_
_publ_author_name
'Sinclair, W.'
'Eggleton, R. A.'
'McLaughlin, G. M.'
_publ_section_title
;
 Structure refinement of calzirtite from Jacupiranga, Brazil
;
_journal_name_full               'American Mineralogist'
_journal_page_first              815
_journal_page_last               818
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum            'Ca Fe0.1 Nb0.15 O8 Ti0.75 Zr2.5'
_chemical_name_mineral           Calzirtite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  'I 4bw 2aw -1bw'
_symmetry_space_group_name_H-M   'I 41/a c d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.094
_cell_length_b                   15.094
_cell_length_c                   10.043
_cell_formula_units_Z            16
_cell_volume                     2288.085
_database_code_amcsd             0001034
_exptl_crystal_density_diffrn    5.243
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Zr2.5 (Ti.75 Fe.1 Nb.15) Ca O8'
_cod_database_code               9001012
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,1/2-x,3/4+z
1/2-y,-x,1/4+z
1/2+y,1/2+x,-z
+y,+x,1/2-z
1/2+y,1/2-x,1/2-z
+y,-x,-z
-y,1/2+x,1/4+z
1/2-y,+x,3/4+z
1/2+x,1/2-y,z
+x,-y,1/2+z
1/2-x,y,1/4-z
-x,1/2+y,3/4-z
1/2+x,y,3/4-z
+x,1/2+y,1/4-z
1/2-x,1/2-y,1/2+z
-x,-y,+z
1/2+y,x,1/4+z
+y,1/2+x,3/4+z
-y,-x,1/2-z
1/2-y,1/2-x,-z
-y,x,-z
1/2-y,1/2+x,1/2-z
1/2+y,-x,3/4+z
+y,1/2-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,1/2-y,3/4-z
1/2+x,-y,1/4-z
-x,1/2-y,1/4-z
1/2-x,-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr1 0.01264 0.01264 0.25000 0.50000
Ti2 0.16809 0.16809 0.25000 0.75000
Fe2 0.16809 0.16809 0.25000 0.10000
Nb2 0.16809 0.16809 0.25000 0.15000
Ca3 0.33281 0.33281 0.25000 1.00000
Zr4 0.16152 0.01780 0.48578 1.00000
O1 0.25000 0.21300 0.12500 1.00000
O2 0.25000 0.43030 0.12500 1.00000
O3 0.24330 0.07760 0.33090 1.00000
O4 0.11350 0.08270 0.12360 1.00000
O5 0.06550 0.07950 0.61930 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001034
