data_MnIn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   136.78
_cell_angle_beta   136.78
_cell_angle_gamma   62.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnIn2Br
_chemical_formula_sum   'Mn1 In2 Br1'
_cell_volume   100.26
_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  Mn3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.21  0.56  1.0
  In  In2  1  0.21  0.0  0.56  1.0
  Br  Br0  1  0.0  0.0  0.13  1.0

data_MnIn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   121.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnIn2Br
_chemical_formula_sum   'Mn2 In4 Br2'
_cell_volume   200.52
_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  0.0  1.0
  In  In1  4  0.04  0.39  0.65  1.0
  Br  Br2  2  0.37  0.5  0.87  1.0

Mn In In Br