#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000338.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_1000338
loop_
_publ_author_name
'Abjean, P'
'Leblanc, M'
'De, Pape R'
'Ferey, G'
_publ_section_title              'Structure of Na₂ Ba₃ Cr₄ F₂₀'
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1696
_journal_page_last               1698
_journal_volume                  41
_journal_year                    1985
_chemical_formula_structural     'Na2 Ba3 Cr4 F20'
_chemical_formula_sum            'Ba3 Cr4 F20 Na2'
_chemical_name_systematic        'Disodium tribarium tetrachromium fluoride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.76(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.262(4)
_cell_length_b                   20.668(8)
_cell_length_c                   5.431(2)
_cell_volume                     815.1
_exptl_crystal_density_meas      4.26
_refine_ls_R_factor_all          0.027
_cod_database_code               1000338
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-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
Na1 Na1+ 4 e 0.7736(5) 0.4094(2) -0.0139(6) 1. 0 d
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 e 0.4947(1) 0.2769(1) -0.4763(1) 1. 0 d
Cr1 Cr3+ 4 e 0.4675(2) 0.1386(1) -0.0270(2) 1. 0 d
Cr2 Cr3+ 4 e 0.2879(2) 0.3965(1) -0.0192(2) 1. 0 d
F1 F1- 4 e 0.2957(6) 0.1791(2) -0.2407(8) 1. 0 d
F2 F1- 4 e 0.3072(6) 0.0677(2) 0.0009(9) 1. 0 d
F3 F1- 4 e 0.2730(6) 0.3065(2) -0.0498(9) 1. 0 d
F4 F1- 4 e 0.1447(6) 0.4066(2) -0.3199(8) 1. 0 d
F5 F1- 4 e 0.3116(6) 0.4870(2) -0.0014(9) 1. 0 d
F6 F1- 4 e 0.4998(6) 0.3929(2) -0.2168(8) 1. 0 d
F7 F1- 4 e 0.6260(6) 0.2103(2) -0.0621(9) 1. 0 d
F8 F1- 4 e 0.5674(6) 0.0991(2) -0.3246(8) 1. 0 d
F9 F1- 4 e 0.8566(6) 0.3220(2) -0.2550(8) 1. 0 d
F10 F1- 4 e 0.9351(6) 0.1112(2) -0.2352(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ba2+ 2.000
Cr3+ 3.000
F1- -1.000
