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#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008237.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_1008237
loop_
_publ_author_name
'Masse, R'
'Aleonard, S'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Chemical Preparation and X-ray Structure Determination of K~0.3~ Nb F
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              136
_journal_page_last               139
_journal_paper_doi               10.1016/0022-4596(84)90236-6
_journal_volume                  53
_journal_year                    1984
_chemical_formula_structural     'K0.3 Nb F3'
_chemical_formula_sum            'F3 K0.3 Nb'
_chemical_name_systematic        'Potassium niobium fluoride (0.3/1/3)'
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   7.540(3)
_cell_length_b                   13.06(2)
_cell_length_c                   7.750(3)
_cell_volume                     763.2
_refine_ls_R_factor_all          0.044
_cod_original_formula_sum        'F3 K.3 Nb'
_cod_database_code               1008237
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb3+ 4 a -0.0038(4) 0. 0. 1. 0 d
Nb2 Nb3+ 8 c 0.2515(3) 0.2518(2) 0.0013(5) 1. 0 d
K1 K1+ 4 b 0. 0.497(2) 0.25 0.9 0 d
F1 F1- 8 c 0.5020(15) 0.2095(4) 0.473(1) 1. 0 d
F2 F1- 8 c 0.6850(13) 0.3964(6) -0.042(1) 1. 0 d
F3 F1- 8 c 0.6872(7) 0.3947(4) 0.494(2) 1. 0 d
F4 F1- 8 c 0.7715(11) 0.2625(9) 0.256(2) 1. 0 d
F5 F1- 4 b 0. -0.0119(11) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb3+ 2.700
K1+ 1.000
F1- -1.000
