data_1000422
_chemical_name_systematic          'Barium tetrafluorozincate'
_chemical_formula_structural       'Ba (Zn F4)'
_chemical_formula_sum              'Ba F4 Zn'
_publ_section_title
;
Crystal structures of barium zincate fluoride, Ba Zn F4 at 295 and 113 K
;
loop_
_publ_author_name
  'Lapasset, J'
  'Bordallo, H N'
  'Almairac, R'
  'Nouet, J'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    211
_journal_year                      1996
_journal_page_first                934
_journal_page_last                 935
_cell_length_a                     4.1843(12)
_cell_length_b                     14.496(4)
_cell_length_c                     5.8253(15)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       353.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c 21'
_symmetry_Int_Tables_number        36
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Zn2+   2.000
  F1-   -1.000
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 a 0.5 0.35232(2) 0.46138(11) 1.  0 d
  Zn1   Zn2+   4 a 0. 0.41301(4) 0. 1.  0 d
  F1    F1-    4 a 0. 0.3020(3) 0.1997(7) 1.  0 d
  F2    F1-    4 a 0. 0.3331(3) -0.2708(7) 1.  0 d
  F3    F1-    4 a 0. 0.4709(2) 0.3256(7) 1.  0 d
  F4    F1-    4 a 0.5 0.4225(3) 0.0126(8) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.00257(7) 0. 0. 0.00830(8) 0.00306(8) 0.00660(8)
  Zn1   0.0035(2) 0. 0. 0.00402(15) 0.00019(12) 0.0039(2)
  F1    0.0095(12) 0. 0. 0.0052(10) 0.0004(8) 0.0068(11)
  F2    0.0074(11) 0. 0. 0.0085(11) -0.0002(9) 0.0055(10)
  F3    0.0102(12) 0. 0. 0.0046(10) -0.0024(9) 0.0092(11)
  F4    0.0048(10) 0. 0. 0.0161(14) 0.0041(12) 0.0126(13)
_refine_ls_R_factor_all            0.0252