data_TaOs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   2.92
_cell_angle_alpha   103.75
_cell_angle_beta   103.75
_cell_angle_gamma   119.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOs2Se
_chemical_formula_sum   'Ta1 Os2 Se1'
_cell_volume   63.88
_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  0.7  0.0  0.0  1.0
  Os  Os0  1  0.66  0.7  0.29  1.0
  Os  Os1  1  0.66  0.3  0.29  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TaOs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.78
_cell_length_c   5.33
_cell_angle_alpha   115.21
_cell_angle_beta   103.75
_cell_angle_gamma   94.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOs2Se
_chemical_formula_sum   'Ta1 Os2 Se1'
_cell_volume   63.88
_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  0.0  0.7  1.0
  Os  Os1  1  0.59  0.3  0.96  1.0
  Os  Os2  1  0.99  0.7  0.37  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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