data_MnSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.95
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSn2Br
_chemical_formula_sum   'Mn1 Sn2 Br1'
_cell_volume   88.86
_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  0.0  1.0
  Sn  Sn2  1  0.0  0.48  0.81  1.0
  Sn  Sn3  1  0.59  0.48  0.0  1.0
  Br  Br0  1  0.59  0.0  0.81  1.0

data_MnSn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.95
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSn2Br
_chemical_formula_sum   'Mn1 Sn2 Br1'
_cell_volume   88.86
_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  Mn0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  -0.0  0.48  0.81  1.0
  Sn  Sn2  1  0.59  0.48  0.0  1.0
  Br  Br3  1  0.59  0.0  0.81  1.0

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