data_TaOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.08
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOsBr2
_chemical_formula_sum   'Ta1 Os1 Br2'
_cell_volume   97.44
_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
  Ta  Ta3  1  0.97  0.0  0.41  1.0
  Os  Os2  1  0.23  0.54  0.05  1.0
  Br  Br0  1  0.94  0.54  0.53  1.0
  Br  Br1  1  0.09  0.0  0.94  1.0

data_TaOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.45
_cell_length_c   9.17
_cell_angle_alpha   90.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOsBr2
_chemical_formula_sum   'Ta1 Os1 Br2'
_cell_volume   97.44
_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
  Ta  Ta0  1  0.0  0.03  0.59  1.0
  Os  Os1  1  0.46  0.77  0.95  1.0
  Br  Br2  1  0.0  0.91  0.06  1.0
  Br  Br3  1  0.46  0.06  0.47  1.0

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