data_Zn2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   134.99
_cell_angle_beta   134.99
_cell_angle_gamma   65.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2MoCl
_chemical_formula_sum   'Zn2 Mo1 Cl1'
_cell_volume   68.04
_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  Zn2  1  0.0  0.0  0.35  1.0
  Zn  Zn3  1  0.0  0.98  0.17  1.0
  Mo  Mo1  1  0.98  0.0  0.17  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zn2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.17
_cell_angle_alpha   112.5
_cell_angle_beta   112.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2MoCl
_chemical_formula_sum   'Zn2 Mo1 Cl1'
_cell_volume   68.04
_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  0.19  0.17  0.19  1.0
  Zn  Zn1  1  0.35  0.35  0.35  1.0
  Mo  Mo2  1  0.17  0.19  0.19  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zn Zn Mo Cl
Zn Zn Mo Cl 0 2 - o o 0 1 o - o 1 2 - + o 1 3 o + o 2 3 + o o 