data_MnSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   5.64
_cell_angle_alpha   116.02
_cell_angle_beta   116.02
_cell_angle_gamma   30.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSn2Br
_chemical_formula_sum   'Mn1 Sn2 Br1'
_cell_volume   99.07
_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  0.42  0.0  0.27  1.0
  Sn  Sn2  1  0.41  0.0  0.23  1.0
  Sn  Sn3  1  0.14  0.0  0.8  1.0
  Br  Br0  1  0.21  0.0  0.24  1.0

data_MnSn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.64
_cell_length_c   6.23
_cell_angle_alpha   116.02
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSn2Br
_chemical_formula_sum   'Mn1 Sn2 Br1'
_cell_volume   99.07
_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  0.27  0.42  1.0
  Sn  Sn1  1  0.0  0.23  0.41  1.0
  Sn  Sn2  1  0.0  0.8  0.14  1.0
  Br  Br3  1  0.0  0.24  0.21  1.0

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