data_MgOs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   99.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgOs2Br
_chemical_formula_sum   'Mg1 Os2 Br1'
_cell_volume   69.86
_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
  Mg  Mg1  1  0.7  0.0  0.72  1.0
  Os  Os2  1  0.89  0.51  0.53  1.0
  Os  Os3  1  0.4  0.0  0.05  1.0
  Br  Br0  1  0.35  0.51  0.85  1.0

data_MgOs2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   99.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgOs2Br
_chemical_formula_sum   'Mg1 Os2 Br1'
_cell_volume   69.86
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.7  0.0  0.72  1.0
  Os  Os1  1  0.4  0.0  0.05  1.0
  Os  Os2  1  0.89  0.5  0.53  1.0
  Br  Br3  1  0.35  0.5  0.85  1.0

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