data_BaZnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19
_cell_length_b   9.19
_cell_length_c   9.19
_cell_angle_alpha   31.57
_cell_angle_beta   31.57
_cell_angle_gamma   31.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnBr2
_chemical_formula_sum   'Ba1 Zn1 Br2'
_cell_volume   188.71
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.0  0.0  0.08  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.27  1.0
  Br  Br2  1  0.0  0.0  0.9  1.0

data_BaZnBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.66
_cell_length_b   5.0
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   108.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaZnBr2
_chemical_formula_sum   'Ba2 Zn2 Br4'
_cell_volume   377.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  2  0.0  0.0  0.92  1.0
  Zn  Zn1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.1  1.0
  Br  Br3  2  0.0  0.0  0.73  1.0

Ba Zn Br Br
Ba Zn Br Br 0 1 o o o 0 2 o o o 1 3 o o - 