data_MgSnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38
_cell_length_b   8.14
_cell_length_c   3.43
_cell_angle_alpha   82.06
_cell_angle_beta   74.06
_cell_angle_gamma   23.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSnBr
_chemical_formula_sum   'Mg1 Sn1 Br1'
_cell_volume   86.98
_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
  Mg  Mg1  1  0.96  0.81  0.28  1.0
  Sn  Sn2  1  0.96  0.81  0.83  1.0
  Br  Br0  1  0.96  0.81  0.68  1.0

data_MgSnBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.92
_cell_length_b   15.79
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   124.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSnBr
_chemical_formula_sum   'Mg2 Sn2 Br2'
_cell_volume   173.97
_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
  Mg  Mg0  2  0.46  0.5  0.24  1.0
  Sn  Sn1  2  0.46  0.5  0.79  1.0
  Br  Br2  2  0.46  0.5  0.65  1.0

Mg Sn Br
Mg Sn Br 0 1 o o - 0 2 o o o 1 2 o o o 