#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/13/9001398.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_9001398
loop_
_publ_author_name
'Wenger, M.'
'Armbruster, T.'
'Geiger, C. A.'
_publ_section_title
;
 Cation distribution in partially ordered columbite from the Kings Mountain
 pegmatite, North Carolina
 SAMPLE ncp1, T = 293 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1897
_journal_page_last               1904
_journal_volume                  76
_journal_year                    1991
_chemical_formula_sum            'Fe0.333 Nb0.5 O2 Ta0.167'
_chemical_name_mineral           Columbite-(Fe)
_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                   14.221
_cell_length_b                   5.727
_cell_length_c                   5.102
_cell_formula_units_Z            12
_cell_volume                     415.526
_database_code_amcsd             0001436
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    6.102
_cod_original_formula_sum        '(Nb.5 Ta.167 Fe.333) O2'
_cod_database_code               9001398
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
NbA 0.00900 0.01150 0.01050 0.00000 0.00100 0.00000
TaA 0.00900 0.01150 0.01050 0.00000 0.00100 0.00000
FeA 0.00900 0.01150 0.01050 0.00000 0.00100 0.00000
NbB 0.00490 0.00760 0.00620 -0.00020 0.00000 0.00100
TaB 0.00490 0.00760 0.00620 -0.00020 0.00000 0.00100
FeB 0.00490 0.00760 0.00620 -0.00020 0.00000 0.00100
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
NbA 0.00000 0.33270 0.25000 0.27100 0.01583
TaA 0.00000 0.33270 0.25000 0.09100 0.01583
FeA 0.00000 0.33270 0.25000 0.63800 0.01583
NbB 0.16391 0.17250 0.74620 0.61400 0.00621
TaB 0.16391 0.17250 0.74620 0.20500 0.00621
FeB 0.16391 0.17250 0.74620 0.18100 0.00621
O1 0.09410 0.10700 0.07200 1.00000 0.00887
O2 0.42110 0.11700 0.09000 1.00000 0.00507
O3 0.75770 0.12000 0.08200 1.00000 0.00760
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001436
