data_ZrCdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62
_cell_length_b   7.62
_cell_length_c   7.62
_cell_angle_alpha   154.71
_cell_angle_beta   142.78
_cell_angle_gamma   45.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCdBr2
_chemical_formula_sum   'Zr1 Cd1 Br2'
_cell_volume   113.94
_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
  Zr  Zr3  1  0.0  0.0  0.76  1.0
  Cd  Cd2  1  0.0  0.43  0.07  1.0
  Br  Br0  1  0.0  0.43  0.94  1.0
  Br  Br1  1  0.0  0.0  0.32  1.0

data_ZrCdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.86
_cell_length_c   7.62
_cell_angle_alpha   108.61
_cell_angle_beta   102.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCdBr2
_chemical_formula_sum   'Zr1 Cd1 Br2'
_cell_volume   113.94
_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
  Zr  Zr0  1  0.24  0.24  0.24  1.0
  Cd  Cd1  1  0.93  0.37  0.37  1.0
  Br  Br2  1  0.06  0.5  0.5  1.0
  Br  Br3  1  0.68  0.68  0.68  1.0

Zr Cd Br Br