data_[Pa16Ta16Cu16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.3227]
_cell_length_b [9.0148]
_cell_length_c [18.8078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [PaTaCu]
_chemical_formula_sum '[Pa16 Ta16 Cu16]'
_cell_volume [902.4636]
_cell_formula_units_Z [16]
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
[
  Pa  Pa0  16  0.0000  0.0000  0.4281  1
  Ta  Ta1  16  0.0000  0.1709  0.0000  1
  Cu  Cu2  16  0.0000  0.0000  0.1238  1
]