data_ZrCd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   5.64
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   105.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2Br
_chemical_formula_sum   'Zr1 Cd2 Br1'
_cell_volume   95.57
_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  0.27  0.0  0.65  1.0
  Cd  Cd1  1  0.54  0.82  0.96  1.0
  Cd  Cd2  1  0.2  0.82  0.34  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrCd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.5
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2Br
_chemical_formula_sum   'Zr1 Cd2 Br1'
_cell_volume   95.57
_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  0.73  0.35  0.0  1.0
  Cd  Cd1  1  0.46  0.04  0.18  1.0
  Cd  Cd2  1  0.8  0.66  0.18  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Cd Cd Br
Zr Cd Cd Br 0 2 o - o 0 3 o o + 0 1 o - o 1 3 o + + 1 3 + + + 2 3 o + o 