data_BaZnCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.16
_cell_angle_alpha   93.04
_cell_angle_beta   93.04
_cell_angle_gamma   91.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnCl2
_chemical_formula_sum   'Ba1 Zn1 Cl2'
_cell_volume   110.59
_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  0.6  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.64  0.15  0.07  1.0
  Cl  Cl2  1  0.64  0.85  0.07  1.0

data_BaZnCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   91.53
_cell_angle_beta   93.04
_cell_angle_gamma   93.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnCl2
_chemical_formula_sum   'Ba1 Zn1 Cl2'
_cell_volume   110.59
_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  0.6  0.0  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.07  0.64  0.15  1.0
  Cl  Cl3  1  0.07  0.64  0.85  1.0

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