data_CrMo2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   121.24
_cell_angle_beta   121.24
_cell_angle_gamma   87.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMo2Cl
_chemical_formula_sum   'Cr1 Mo2 Cl1'
_cell_volume   59.81
_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
  Cr  Cr1  1  0.17  0.0  0.59  1.0
  Mo  Mo2  1  0.0  0.0  0.18  1.0
  Mo  Mo3  1  0.0  0.17  0.59  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_CrMo2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.42
_cell_angle_alpha   119.38
_cell_angle_beta   119.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMo2Cl
_chemical_formula_sum   'Cr1 Mo2 Cl1'
_cell_volume   59.81
_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
  Cr  Cr0  1  0.41  0.0  0.58  1.0
  Mo  Mo1  1  0.58  0.17  0.58  1.0
  Mo  Mo2  1  0.82  0.0  0.82  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Cr Mo Mo Cl
Cr Mo Mo Cl 0 2 o o o 1 3 o o o 