data_ZrCd2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2Cl
_chemical_formula_sum   'Zr1 Cd2 Cl1'
_cell_volume   88.39
_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  0.83  0.0  0.0  1.0
  Cd  Cd0  1  0.41  0.56  0.6  1.0
  Cd  Cd1  1  0.41  0.44  0.6  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_ZrCd2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   119.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2Cl
_chemical_formula_sum   'Zr1 Cd2 Cl1'
_cell_volume   88.39
_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  0.0  0.83  0.0  1.0
  Cd  Cd1  1  0.6  0.41  0.44  1.0
  Cd  Cd2  1  0.6  0.41  0.56  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zr Cd Cd Cl
Zr Cd Cd Cl 0 3 + o o 1 2 o o o 