data_TaFe2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.52
_cell_angle_alpha   101.71
_cell_angle_beta   101.71
_cell_angle_gamma   34.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Re
_chemical_formula_sum   'Ta1 Fe2 Re1'
_cell_volume   54.64
_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  0.53  0.0  0.44  1.0
  Fe  Fe0  1  0.17  0.0  0.42  1.0
  Fe  Fe1  1  0.38  0.0  0.19  1.0
  Re  Re2  1  0.88  0.0  0.0  1.0

data_TaFe2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.52
_cell_length_c   4.66
_cell_angle_alpha   101.71
_cell_angle_beta   107.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Re
_chemical_formula_sum   'Ta1 Fe2 Re1'
_cell_volume   54.64
_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  0.44  0.53  1.0
  Fe  Fe1  1  0.0  0.19  0.38  1.0
  Fe  Fe2  1  0.0  0.42  0.17  1.0
  Re  Re3  1  0.0  0.0  0.88  1.0

Ta Fe Fe Re
Ta Fe Fe Re 0 2 o o o 0 1 o o o 1 2 o o o 1 3 - o o 2 3 - o o 