data_[Zr6Sc12Pa3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Pa  1.5000  1.8000  1.0400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2314]
_cell_length_b [3.2314]
_cell_length_c [55.3628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr2Sc4Pa]
_chemical_formula_sum '[Zr6 Sc12 Pa3]'
_cell_volume [500.6539]
_cell_formula_units_Z [3]
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
[
  Zr  Zr0  3  0.0000  0.0000  0.6157  1
  Zr  Zr1  3  0.0000  0.0000  0.7097  1
  Sc  Sc2  3  0.0000  0.0000  0.4233  1
  Sc  Sc3  3  0.0000  0.0000  0.5208  1
  Sc  Sc4  3  0.0000  0.0000  0.9033  1
  Sc  Sc5  3  0.0000  0.0000  0.9967  1
  Pa  Pa6  3  0.0000  0.0000  0.8058  1
]