data_ZnCu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2Cl
_chemical_formula_sum   'Zn1 Cu2 Cl1'
_cell_volume   60.12
_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
  Zn  Zn3  1  0.69  0.0  0.0  1.0
  Cu  Cu1  1  0.34  0.92  0.45  1.0
  Cu  Cu2  1  0.34  0.08  0.45  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ZnCu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   110.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2Cl
_chemical_formula_sum   'Zn1 Cu2 Cl1'
_cell_volume   60.12
_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
  Zn  Zn0  1  0.0  0.69  0.0  1.0
  Cu  Cu1  1  0.45  0.34  0.92  1.0
  Cu  Cu2  1  0.45  0.34  0.08  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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