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#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/37/9003743.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_9003743
loop_
_publ_author_name
'Tarantino S C'
'Zema M'
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: KRA n4 Qm=0.742
 from Kragero, Norway Sample: Annealed at T = 530 C for t = 92 h Note:
 Occupancies calculated assuming complete Fe/Mn disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
'Ca0.008 Fe0.14 Mn0.786 Nb1.775 O6 Ta0.178 Ti0.032'
_chemical_name_mineral           Manganocolumbite
_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                   14.334
_cell_length_b                   5.737
_cell_length_c                   5.096
_cell_formula_units_Z            4
_cell_volume                     419.065
_exptl_crystal_thermal_history   'Annealed at T = 530 C for t = 92 h'
_cod_original_formula_sum
'Mn.786 Nb1.775 Fe.14 Ta.178 Ti.032 Ca.008 O6'
_cod_database_code               9003743
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
MnA 0.00000 0.32200 0.25000 0.64800 0.00980
NbA 0.00000 0.32200 0.25000 0.12300 0.00980
FeA 0.00000 0.32200 0.25000 0.11600 0.00980
TaA 0.00000 0.32200 0.25000 0.04400 0.00980
TiA 0.00000 0.32200 0.25000 0.02800 0.00980
CaA 0.00000 0.32200 0.25000 0.00800 0.00980
NbB 0.16367 0.17764 0.74094 0.82600 0.00760
MnB 0.16367 0.17764 0.74094 0.06900 0.00760
TaB 0.16367 0.17764 0.74094 0.06700 0.00760
FeB 0.16367 0.17764 0.74094 0.01200 0.00760
TiB 0.16367 0.17764 0.74094 0.00200 0.00760
O1 0.09620 0.10370 0.06270 1.00000 0.01350
O2 0.41910 0.11550 0.09280 1.00000 0.01250
O3 0.75668 0.12330 0.08910 1.00000 0.01020
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003841
2 AMCSD 0003862
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0003841 "Manganocolumbite"
2 mineral AMCSD 0003862 "Columbite-(Mn)"
_amcsd_database_code 0003841
