data_CrMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.4
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   103.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoBr2
_chemical_formula_sum   'Cr1 Mo1 Br2'
_cell_volume   88.05
_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  Cr2  1  0.93  0.0  0.76  1.0
  Mo  Mo3  1  0.42  0.7  0.44  1.0
  Br  Br0  1  0.54  0.0  0.56  1.0
  Br  Br1  1  0.1  0.7  0.59  1.0

data_CrMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.75
_cell_length_c   7.08
_cell_angle_alpha   103.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoBr2
_chemical_formula_sum   'Cr1 Mo1 Br2'
_cell_volume   88.05
_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  0.07  0.24  1.0
  Mo  Mo1  1  0.3  0.58  0.56  1.0
  Br  Br2  1  0.0  0.46  0.44  1.0
  Br  Br3  1  0.3  0.9  0.41  1.0

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