data_[Ta2Fe1Cu1]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.8809]
_cell_length_b [3.6561]
_cell_length_c [5.6253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ta2FeCu]
_chemical_formula_sum '[Ta2 Fe1 Cu1]'
_cell_volume [59.0103]
_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  2  0.0414  0.0000  0.2614  1
  Fe  Fe1  1  0.5000  0.5000  0.5000  1
  Cu  Cu2  1  0.5000  0.5000  0.0000  1
]