data_SbMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   4.01
_cell_angle_alpha   110.58
_cell_angle_beta   110.58
_cell_angle_gamma   113.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbMoCl2
_chemical_formula_sum   'Sb1 Mo1 Cl2'
_cell_volume   87.39
_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
  Sb  Sb3  1  0.05  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.23  0.67  0.54  1.0
  Cl  Cl1  1  0.23  0.33  0.54  1.0

data_SbMoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.67
_cell_length_c   5.57
_cell_angle_alpha   114.29
_cell_angle_beta   110.58
_cell_angle_gamma   91.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbMoCl2
_chemical_formula_sum   'Sb1 Mo1 Cl2'
_cell_volume   87.39
_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
  Sb  Sb0  1  0.0  0.0  0.05  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.2  0.67  0.9  1.0
  Cl  Cl3  1  0.87  0.33  0.57  1.0

Sb Mo Cl Cl
Sb Mo Cl Cl 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o o o 