data_Zr2CdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   3.26
_cell_angle_alpha   96.69
_cell_angle_beta   96.69
_cell_angle_gamma   97.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CdBr
_chemical_formula_sum   'Zr2 Cd1 Br1'
_cell_volume   87.03
_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  Zr2  1  0.43  0.97  0.6  1.0
  Zr  Zr3  1  0.43  0.03  0.6  1.0
  Cd  Cd1  1  0.44  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zr2CdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   97.74
_cell_angle_beta   96.69
_cell_angle_gamma   96.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CdBr
_chemical_formula_sum   'Zr2 Cd1 Br1'
_cell_volume   87.03
_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  0.6  0.43  0.03  1.0
  Zr  Zr1  1  0.6  0.43  0.97  1.0
  Cd  Cd2  1  -0.0  0.44  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Zr Cd Br