data_TaFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.74
_cell_angle_alpha   100.02
_cell_angle_beta   100.02
_cell_angle_gamma   34.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeOs2
_chemical_formula_sum   'Ta1 Fe1 Os2'
_cell_volume   57.71
_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  0.04  0.0  0.33  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.65  0.0  0.6  1.0
  Os  Os2  1  0.43  0.0  0.06  1.0

data_TaFeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.68
_cell_length_c   4.74
_cell_angle_alpha   100.02
_cell_angle_beta   90.0
_cell_angle_gamma   107.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeOs2
_chemical_formula_sum   'Ta1 Fe1 Os2'
_cell_volume   57.71
_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  0.96  0.67  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.35  0.4  1.0
  Os  Os3  1  0.0  0.57  0.94  1.0

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