data_[Pr6Ga16Cu6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9761]
_cell_length_b [4.3578]
_cell_length_c [9.6561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3Ga8Cu3]
_chemical_formula_sum '[Pr6 Ga16 Cu6]'
_cell_volume [539.2435]
_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
[
  Pr  Pr0  4  0.1922  0.5000  0.6843  1
  Pr  Pr1  2  0.0000  0.0000  0.0000  1
  Ga  Ga2  4  0.0006  0.5000  0.2988  1
  Ga  Ga3  4  0.1430  0.0000  0.8626  1
  Ga  Ga4  4  0.1469  0.0000  0.4194  1
  Ga  Ga5  4  0.1571  0.5000  0.0409  1
  Cu  Cu6  4  0.1572  0.5000  0.2995  1
  Cu  Cu7  2  0.0000  0.0000  0.5000  1
]