data_CrMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.62
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMo2Br
_chemical_formula_sum   'Cr1 Mo2 Br1'
_cell_volume   76.41
_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  0.0  0.0  0.37  1.0
  Mo  Mo2  1  0.62  0.81  0.3  1.0
  Mo  Mo3  1  0.0  0.0  0.02  1.0
  Br  Br0  1  0.62  0.81  0.59  1.0

data_CrMo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.62
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMo2Br
_chemical_formula_sum   'Cr1 Mo2 Br1'
_cell_volume   76.41
_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  0.0  0.37  1.0
  Mo  Mo1  1  0.0  0.0  0.02  1.0
  Mo  Mo2  1  0.62  0.81  0.3  1.0
  Br  Br3  1  0.62  0.81  0.59  1.0

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