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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/9/00/41/9004110.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_9004110
loop_
_publ_author_name
'Grice, J. D.'
'Ferguson, R. B.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structures of tantalite, ixiolite and wodginite
 from Bernic lake, Manitoba I. Tantalite and ixiolite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              540
_journal_page_last               549
_journal_volume                  14
_journal_year                    1976
_chemical_compound_source        'Bernic lake, Manitoba, Canada'
_chemical_formula_sum
'Fe0.002 Mn0.3 Nb0.24 O2 Sn0.005 Ta0.42 Ti0.02'
_chemical_name_mineral           Ixiolite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.785
_cell_length_b                   5.758
_cell_length_c                   5.160
_cell_formula_units_Z            4
_cell_volume                     142.168
_database_code_amcsd             0005132
_exptl_crystal_density_diffrn    6.935
_cod_original_formula_sum        'Ta.42 Mn.3 Nb.24 Ti.02 Sn.005 Fe.002 O2'
_cod_database_code               9004110
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ta 0.06148 0.01008 0.00175 0.00000 -0.00375 0.00000
Mn 0.06148 0.01008 0.00175 0.00000 -0.00375 0.00000
Nb 0.06148 0.01008 0.00175 0.00000 -0.00375 0.00000
Ti 0.06148 0.01008 0.00175 0.00000 -0.00375 0.00000
Sn 0.06148 0.01008 0.00175 0.00000 -0.00375 0.00000
Fe 0.06148 0.01008 0.00175 0.00000 -0.00375 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ta 0.00000 0.33170 0.25000 0.42000 ?
Mn 0.00000 0.33170 0.25000 0.30000 ?
Nb 0.00000 0.33170 0.25000 0.24000 ?
Ti 0.00000 0.33170 0.25000 0.02000 ?
Sn 0.00000 0.33170 0.25000 0.00500 ?
Fe 0.00000 0.33170 0.25000 0.00200 ?
O 0.72240 0.12170 0.41580 1.00000 0.03546
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005132
