data_Cr2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.33
_cell_angle_alpha   96.38
_cell_angle_beta   96.38
_cell_angle_gamma   33.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2MoCl
_chemical_formula_sum   'Cr2 Mo1 Cl1'
_cell_volume   58.9
_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  0.01  0.0  0.96  1.0
  Cr  Cr2  1  0.96  0.0  0.34  1.0
  Mo  Mo3  1  0.48  0.0  0.15  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Cr2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.33
_cell_length_c   4.95
_cell_angle_alpha   96.38
_cell_angle_beta   106.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2MoCl
_chemical_formula_sum   'Cr2 Mo1 Cl1'
_cell_volume   58.9
_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  0.0  0.34  0.96  1.0
  Cr  Cr1  1  0.0  0.96  0.01  1.0
  Mo  Mo2  1  0.0  0.15  0.48  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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