data_Ba2ZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnBr
_chemical_formula_sum   'Ba2 Zn1 Br1'
_cell_volume   166.97
_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  0.1  0.0  0.57  1.0
  Ba  Ba1  1  0.0  0.0  0.38  1.0
  Zn  Zn3  1  0.0  0.0  0.94  1.0
  Br  Br2  1  0.1  0.0  0.33  1.0

data_Ba2ZnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnBr
_chemical_formula_sum   'Ba2 Zn1 Br1'
_cell_volume   166.97
_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  0.38  1.0
  Ba  Ba1  1  0.1  0.0  0.57  1.0
  Zn  Zn2  1  0.0  0.0  0.94  1.0
  Br  Br3  1  0.1  0.0  0.33  1.0

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