data_Sb2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84
_cell_length_b   9.84
_cell_length_c   9.84
_cell_angle_alpha   19.99
_cell_angle_beta   19.99
_cell_angle_gamma   19.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2MoBr
_chemical_formula_sum   'Sb2 Mo1 Br1'
_cell_volume   97.43
_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
  Sb  Sb2  1  0.0  0.0  0.5  1.0
  Sb  Sb3  1  0.0  0.0  0.37  1.0
  Mo  Mo1  1  0.0  0.0  0.3  1.0
  Br  Br0  1  0.0  0.0  0.14  1.0

data_Sb2MoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.92
_cell_length_b   3.42
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   101.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sb2MoBr
_chemical_formula_sum   'Sb4 Mo2 Br2'
_cell_volume   194.85
_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
  Sb  Sb0  2  0.0  0.0  0.5  1.0
  Sb  Sb1  2  0.0  0.0  0.63  1.0
  Mo  Mo2  2  0.0  0.0  0.7  1.0
  Br  Br3  2  0.0  0.0  0.86  1.0

Sb Sb Mo Br
Sb Sb Mo Br 0 1 o o o 1 2 o o o 2 3 o o o 