data_TaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOs2
_chemical_formula_sum   'Ta1 Os2'
_cell_volume   47.19
_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  Ta2  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.0  0.56  0.01  1.0
  Os  Os1  1  0.22  0.28  0.76  1.0

data_TaOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOs2
_chemical_formula_sum   'Ta1 Os2'
_cell_volume   47.19
_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  0.0  1.0
  Os  Os1  1  0.01  0.0  0.56  1.0
  Os  Os2  1  0.76  0.22  0.28  1.0

Ta Os Os
Ta Os Os 0 2 o o - 0 1 o - o 1 2 o o - 