data_[Ta10Fe6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.2818]
_cell_length_b [8.8573]
_cell_length_c [4.4219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ta5Fe3]
_chemical_formula_sum '[Ta10 Fe6]'
_cell_volume [246.0357]
_cell_formula_units_Z [2]
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  4  0.2401  0.5000  0.5000  1.0
  Ta  Ta1  4  0.2500  0.2500  0.0000  1.0
  Ta  Ta2  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe3  4  0.0000  0.2512  0.5000  1.0
  Fe  Fe4  2  0.0000  0.5000  0.0000  1.0
]