data_MgSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2Br
_chemical_formula_sum   'Mg1 Sb2 Br1'
_cell_volume   103.8
_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  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.78  0.78  0.73  1.0
  Sb  Sb3  1  0.78  0.78  0.45  1.0
  Br  Br0  1  0.0  0.0  0.09  1.0

data_MgSb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSb2Br
_chemical_formula_sum   'Mg2 Sb4 Br2'
_cell_volume   207.6
_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  0.0  0.0  0.0  1.0
  Sb  Sb1  2  0.28  0.5  0.45  1.0
  Sb  Sb2  2  0.28  0.5  0.73  1.0
  Br  Br3  2  0.0  0.0  0.09  1.0

Mg Sb Sb Br
Mg Sb Sb Br 0 3 o o o 0 1 - - - 1 2 o o o 