data_Ta2FeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   7.13
_cell_angle_alpha   137.81
_cell_angle_beta   137.81
_cell_angle_gamma   61.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeOs2
_chemical_formula_sum   'Ta2 Fe1 Os2'
_cell_volume   161.39
_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  0.0  0.56  0.07  1.0
  Ta  Ta4  1  0.56  0.0  0.07  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.0  0.34  1.0
  Os  Os2  1  0.0  0.0  0.93  1.0

data_Ta2FeOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   120.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2FeOs2
_chemical_formula_sum   'Ta4 Fe2 Os4'
_cell_volume   322.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.22  0.28  0.5  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.07  0.0  0.07  1.0
  Os  Os3  2  0.16  0.5  0.66  1.0

Ta Ta Fe Os Os
Ta Ta Fe Os Os 0 3 o + o 1 3 + o o 2 4 o o - 2 3 o o o 