data_TaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   15.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2
_chemical_formula_sum   'Ta8 Fe16'
_cell_volume   313.8
_cell_formula_units_Z   8
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  Ta16  1  0.0  0.0  0.46  1.0
  Ta  Ta17  1  0.0  0.0  0.22  1.0
  Ta  Ta18  1  0.0  0.0  0.3  1.0
  Ta  Ta19  1  0.0  0.0  0.38  1.0
  Ta  Ta20  1  0.4  0.39  0.24  1.0
  Ta  Ta21  1  0.0  0.78  0.44  1.0
  Ta  Ta22  1  0.0  0.78  0.4  1.0
  Ta  Ta23  1  0.4  0.39  0.29  1.0
  Fe  Fe0  1  0.4  0.39  0.97  1.0
  Fe  Fe1  1  0.0  0.78  0.71  1.0
  Fe  Fe2  1  0.0  0.78  0.81  1.0
  Fe  Fe3  1  0.4  0.39  0.87  1.0
  Fe  Fe4  1  0.8  0.08  0.0  1.0
  Fe  Fe5  1  0.2  0.08  0.0  1.0
  Fe  Fe6  1  0.4  0.0  0.0  1.0
  Fe  Fe7  1  0.8  0.08  0.84  1.0
  Fe  Fe8  1  0.2  0.08  0.84  1.0
  Fe  Fe9  1  0.4  0.0  0.84  1.0
  Fe  Fe10  1  0.19  0.69  0.92  1.0
  Fe  Fe11  1  0.62  0.69  0.92  1.0
  Fe  Fe12  1  0.4  0.79  0.92  1.0
  Fe  Fe13  1  0.22  0.48  0.76  1.0
  Fe  Fe14  1  0.78  0.48  0.76  1.0
  Fe  Fe15  1  0.0  0.37  0.76  1.0

data_TaFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   15.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2
_chemical_formula_sum   'Ta8 Fe16'
_cell_volume   313.8
_cell_formula_units_Z   8
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  0.22  1.0
  Ta  Ta1  1  0.0  0.0  0.3  1.0
  Ta  Ta2  1  0.0  0.0  0.38  1.0
  Ta  Ta3  1  0.0  0.0  0.46  1.0
  Ta  Ta4  1  0.0  0.78  0.4  1.0
  Ta  Ta5  1  0.0  0.78  0.44  1.0
  Ta  Ta6  1  0.4  0.39  0.24  1.0
  Ta  Ta7  1  0.4  0.39  0.29  1.0
  Fe  Fe8  1  0.0  0.37  0.76  1.0
  Fe  Fe9  1  0.0  0.78  0.71  1.0
  Fe  Fe10  1  0.0  0.78  0.81  1.0
  Fe  Fe11  1  0.19  0.69  0.92  1.0
  Fe  Fe12  1  0.2  0.08  0.0  1.0
  Fe  Fe13  1  0.2  0.08  0.84  1.0
  Fe  Fe14  1  0.22  0.48  0.76  1.0
  Fe  Fe15  1  0.4  0.0  0.0  1.0
  Fe  Fe16  1  0.4  0.0  0.84  1.0
  Fe  Fe17  1  0.4  0.39  0.87  1.0
  Fe  Fe18  1  0.4  0.39  0.97  1.0
  Fe  Fe19  1  0.4  0.79  0.92  1.0
  Fe  Fe20  1  0.62  0.69  0.92  1.0
  Fe  Fe21  1  0.78  0.48  0.76  1.0
  Fe  Fe22  1  0.8  0.08  0.0  1.0
  Fe  Fe23  1  0.8  0.08  0.84  1.0

Ta Ta Ta Ta Ta Ta Ta Ta Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe