data_Mn2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   8.26
_cell_length_c   8.26
_cell_angle_alpha   21.91
_cell_angle_beta   21.91
_cell_angle_gamma   21.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2MoBr
_chemical_formula_sum   'Mn2 Mo1 Br1'
_cell_volume   68.76
_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
  Mn  Mn1  1  0.0  0.0  0.22  1.0
  Mn  Mn2  1  0.0  0.0  0.95  1.0
  Mo  Mo3  1  0.0  0.0  0.09  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Mn2MoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   3.14
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2MoBr
_chemical_formula_sum   'Mn4 Mo2 Br2'
_cell_volume   137.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mn  Mn0  2  0.0  0.0  0.05  1.0
  Mn  Mn1  2  0.0  0.0  0.78  1.0
  Mo  Mo2  2  0.0  0.0  0.91  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Mn Mn Mo Br
Mn Mn Mo Br 0 2 o o o 1 3 o o + 2 3 o o o 