data_Mn2SiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2SiBr
_chemical_formula_sum   'Mn2 Si1 Br1'
_cell_volume   77.26
_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  Mn1  1  0.0  0.0  0.18  1.0
  Mn  Mn2  1  0.64  0.64  0.97  1.0
  Si  Si3  1  0.0  0.0  0.63  1.0
  Br  Br0  1  0.64  0.64  1.0  1.0

data_Mn2SiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2SiBr
_chemical_formula_sum   'Mn4 Si2 Br2'
_cell_volume   154.51
_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  0.18  1.0
  Mn  Mn1  2  0.14  0.5  0.97  1.0
  Si  Si2  2  0.0  0.0  0.63  1.0
  Br  Br3  2  0.14  0.5  1.0  1.0

Mn Mn Si Br
Mn Mn Si Br 0 3 - - - 0 1 - - - 0 2 o o o 1 3 o o o 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 2 + o o 2 2 o + o 