data_[Ta1In2Cu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.0121]
_cell_length_b [4.9268]
_cell_length_c [5.1859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TaIn2Cu]
_chemical_formula_sum '[Ta1 In2 Cu1]'
_cell_volume [76.9588]
_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  0.5000  0.0000  0.5488  1
  In  In1  1  0.0000  0.0000  0.0639  1
  In  In2  1  0.0000  0.5000  0.6666  1
  Cu  Cu3  1  0.5000  0.5000  0.2207  1
]