#------------------------------------------------------------------------------
#$Date: 2017-04-21 11:46:03 +0200 (Fri, 21 Apr 2017) $
#$Revision: 195653 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/57/1545777.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_1545777
loop_
_publ_author_name
'Mehlhorn, Von B'
'Hoppe, R'
_publ_section_title
;
 Neue Hexafluorozirkonate(IV): BaZrF6, PbZrF6, EuZrF6, SrZrF6
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              180
_journal_page_last               188
_journal_paper_doi               10.1002/zaac.19764250213
_journal_volume                  425
_journal_year                    1976
_chemical_formula_sum            'Ba F6 Zr'
_chemical_formula_weight         342.54
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      67
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.681
_cell_length_b                   11.357
_cell_length_c                   5.511
_cell_volume                     480.742
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.342
_exptl_crystal_density_diffrn    4.73
_exptl_crystal_density_meas      4.71
_exptl_crystal_F_000             300
_refine_ls_number_reflns         294
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.0947
_cod_data_source_file            Z-Anorg-Allg-Chem-1976-425-180-188.cif
_cod_data_source_block           BaZrF6
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_database_code               1545777
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2-y,z
3 x,-y,-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 x,1/2+y,-z
7 -x,y,z
8 x,1/2-y,z
9 1/2+x,1/2+y,z
10 1/2-x,-y,z
11 1/2+x,1/2-y,-z
12 1/2-x,y,-z
13 1/2-x,1/2-y,-z
14 1/2+x,y,-z
15 1/2-x,1/2+y,z
16 1/2+x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba Uiso 0.00000 0.25000 0.4416(2) 1.000 0.0122(5) . . . .
Zr Zr Uiso 0.25000 0.00000 0.00000 1.000 0.0143(8) . . . .
F1 F Uiso 0.00000 0.4300(10) 0.153(2) 1.000 0.020(5) . . . .
F2 F Uiso 0.3020(10) 0.3750(10) 0.2470(10) 1.000 0.026(3) . . . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Zr F1 62.2(3) 2_555 . 4_545 yes
F1 Zr F2 132.5(3) 2_555 . 6_545 yes
F1 Zr F2 70.4(3) 2_555 . 8_555 yes
F1 Zr F1 135.8(4) 2_555 . 9_545 yes
F1 Zr F1 138.5(4) 2_555 . 11_555 yes
F1 Zr F2 80.4(4) 2_555 . 13_555 yes
F1 Zr F2 79.9(4) 2_555 . 15_545 yes
F1 Zr F2 70.4(3) 4_545 . 6_545 yes
F1 Zr F2 132.5(3) 4_545 . 8_555 yes
F1 Zr F1 138.5(4) 4_545 . 9_545 yes
F1 Zr F1 135.8(4) 4_545 . 11_555 yes
F1 Zr F2 79.9(4) 4_545 . 13_555 yes
F1 Zr F2 80.4(4) 4_545 . 15_545 yes
F2 Zr F2 157.0(3) 6_545 . 8_555 yes
F1 Zr F2 80.4(4) 9_545 . 6_545 yes
F1 Zr F2 79.9(4) 11_555 . 6_545 yes
F2 Zr F2 94.6(3) 6_545 . 13_555 yes
F2 Zr F2 90.0(4) 6_545 . 15_545 yes
F1 Zr F2 79.9(4) 9_545 . 8_555 yes
F1 Zr F2 80.4(4) 11_555 . 8_555 yes
F2 Zr F2 90.0(4) 8_555 . 13_555 yes
F2 Zr F2 94.6(3) 8_555 . 15_545 yes
F1 Zr F1 62.2(3) 9_545 . 11_555 yes
F1 Zr F2 132.5(3) 9_545 . 13_555 yes
F1 Zr F2 70.4(3) 9_545 . 15_545 yes
F1 Zr F2 70.4(3) 11_555 . 13_555 yes
F1 Zr F2 132.5(3) 11_555 . 15_545 yes
F2 Zr F2 157.0(3) 13_555 . 15_545 yes
Zr F1 Zr 117.8(5) 2_555 . 6_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr F1 2.243(6) . 2_555 yes
Zr F1 2.243(6) . 4_545 yes
Zr F2 2.007(9) . 6_545 yes
Zr F2 2.007(9) . 8_555 yes
Zr F1 2.243(6) . 9_545 yes
Zr F1 2.243(6) . 11_555 yes
Zr F2 2.007(9) . 13_555 yes
Zr F2 2.007(9) . 15_545 yes
