#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000226.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_1000226
loop_
_publ_author_name
'Renaudin, J'
'Samouel, M'
'Leblanc, M'
'Kozak, A de'
'Ferey, G'
_publ_section_title              'Crystal structure of Ba₆ Zn₇ F₂₆'
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              103
_journal_page_last               110
_journal_paper_doi               10.1016/0022-4596(85)90356-1
_journal_volume                  59
_journal_year                    1985
_chemical_formula_structural     'Ba6 Zn7 F26'
_chemical_formula_sum            'Ba6 F26 Zn7'
_chemical_name_systematic
;
Barium zinc fluoride (6/7/26) - prepared under pressure of 205 Mpa and
at 673 K
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 128.88(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.46(1)
_cell_length_b                   5.956(2)
_cell_length_c                   12.243(5)
_cell_volume                     1104.6
_exptl_crystal_density_meas      5.23(11)
_exptl_crystal_thermal_history
'prepared under pressure of 205 Mpa and at 673 K'
_refine_ls_R_factor_all          0.046
_cod_database_code               1000226
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-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
Ba1 Ba2+ 4 i 0.1475(1) 0. 0.1522(1) 1. 0 d
Ba2 Ba2+ 4 i 0.1433(1) 0.5 0.4043(1) 1. 0 d
Ba3 Ba2+ 4 i 0.3437(1) 0. 0.1054(1) 1. 0 d
Zn1 Zn2+ 2 b 0. 0.5 0. 1. 0 d
Zn2 Zn2+ 4 i 0.2786(1) 0.5 0.2879(2) 1. 0 d
Zn3 Zn2+ 4 i 0.4877(1) 0.5 0.2215(2) 1. 0 d
Zn4 Zn2+ 4 h 0.5 0.2445(3) 0.5 1. 0 d
F1 F1- 8 j 0.2586(4) 0.264(1) 0.3809(6) 1. 0 d
F2 F1- 8 j 0.2546(4) 0.2697(10) 0.1486(6) 1. 0 d
F3 F1- 8 j 0.4910(5) 0.2349(10) 0.3254(6) 1. 0 d
F4 F1- 8 j 0.4818(7) 0.2489(16) 0.0923(8) 1. 0 d
F5 F1- 4 i 0.4102(6) 0. 0.420(1) 1. 0 d
F6 F1- 4 i 0.6153(8) 0.5 0.3278(12) 1. 0 d
F7 F1- 4 i 0.3599(7) 0.5 0.0809(10) 1. 0 d
F8 F1- 4 i 0.4128(6) 0.5 0.4204(9) 1. 0 d
F9 F1- 4 i 0.1290(7) 0.5 0.1563(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
F1- -1.000
_cod_duplicate_entry 1000217
