data_AsOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   7.34
_cell_angle_alpha   90.55
_cell_angle_beta   90.55
_cell_angle_gamma   56.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsOsBr2
_chemical_formula_sum   'As1 Os1 Br2'
_cell_volume   96.34
_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
  As  As0  1  0.08  0.0  0.51  1.0
  Os  Os3  1  0.12  0.0  0.4  1.0
  Br  Br1  1  0.47  0.0  0.11  1.0
  Br  Br2  1  0.65  0.0  0.97  1.0

data_AsOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.96
_cell_length_c   7.34
_cell_angle_alpha   90.55
_cell_angle_beta   90.0
_cell_angle_gamma   118.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsOsBr2
_chemical_formula_sum   'As1 Os1 Br2'
_cell_volume   96.34
_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
  As  As0  1  0.0  0.92  0.49  1.0
  Os  Os1  1  0.0  0.88  0.6  1.0
  Br  Br2  1  0.0  0.35  0.03  1.0
  Br  Br3  1  0.0  0.53  0.89  1.0

As Os Br Br
As Os Br Br 0 1 o o o 2 3 o o - 