data_[Pr2Al7Cu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.2745]
_cell_length_b [4.2745]
_cell_length_c [11.0125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Pr2Al7Cu]
_chemical_formula_sum '[Pr2 Al7 Cu1]'
_cell_volume [201.2173]
_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
[
  Pr  Pr0  1  0.0000  0.0000  0.9979  1
  Pr  Pr1  1  0.5000  0.5000  0.4975  1
  Al  Al2  2  0.0000  0.5000  0.2380  1
  Al  Al3  2  0.0000  0.5000  0.7542  1
  Al  Al4  1  0.0000  0.0000  0.3835  1
  Al  Al5  1  0.0000  0.0000  0.6140  1
  Al  Al6  1  0.5000  0.5000  0.9020  1
  Cu  Cu7  1  0.5000  0.5000  0.1206  1
]