data_CaZnCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnCl2
_chemical_formula_sum   'Ca1 Zn1 Cl2'
_cell_volume   97.71
_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
  Ca  Ca0  1  0.0  0.0  0.96  1.0
  Zn  Zn3  1  0.39  0.0  0.11  1.0
  Cl  Cl1  1  0.39  0.0  0.52  1.0
  Cl  Cl2  1  0.0  0.0  0.29  1.0

data_CaZnCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnCl2
_chemical_formula_sum   'Ca1 Zn1 Cl2'
_cell_volume   97.71
_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
  Ca  Ca0  1  0.0  0.0  0.96  1.0
  Zn  Zn1  1  0.39  0.0  0.11  1.0
  Cl  Cl2  1  0.0  0.0  0.29  1.0
  Cl  Cl3  1  0.39  0.0  0.52  1.0

Ca Zn Cl Cl
Ca Zn Cl Cl 0 1 o o + 1 3 o o o 2 3 o o o 