data_Ta2Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44
_cell_length_b   9.44
_cell_length_c   9.44
_cell_angle_alpha   18.12
_cell_angle_beta   18.12
_cell_angle_gamma   18.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Fe3
_chemical_formula_sum   'Ta2 Fe3'
_cell_volume   70.97
_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  0.0  0.21  1.0
  Ta  Ta4  1  0.0  0.0  0.62  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.55  1.0
  Fe  Fe2  1  0.0  0.0  0.29  1.0

data_Ta2Fe3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   2.97
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   100.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2Fe3
_chemical_formula_sum   'Ta4 Fe6'
_cell_volume   141.94
_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  2  0.0  0.0  0.38  1.0
  Ta  Ta1  2  0.0  0.0  0.79  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Fe  Fe3  2  0.0  0.0  0.45  1.0
  Fe  Fe4  2  0.0  0.0  0.71  1.0

Ta Ta Fe Fe Fe
Ta Ta Fe Fe Fe 0 4 o o o 0 2 o o o 1 3 o o o 