data_MgSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   3.86
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   102.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2Br
_chemical_formula_sum   'Mg1 Sb2 Br1'
_cell_volume   131.51
_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  0.1  0.0  0.8  1.0
  Sb  Sb2  1  0.36  0.93  0.01  1.0
  Sb  Sb3  1  0.61  0.0  0.04  1.0
  Br  Br0  1  0.47  0.93  0.46  1.0

data_MgSb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.15
_cell_length_c   8.42
_cell_angle_alpha   102.65
_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   131.51
_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  Mg0  1  0.0  0.9  0.2  1.0
  Sb  Sb1  1  0.0  0.39  0.96  1.0
  Sb  Sb2  1  0.07  0.64  0.99  1.0
  Br  Br3  1  0.07  0.53  0.54  1.0

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