data_[Zr4Sc12Pa4]
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 [C2/m]
_cell_length_a [16.7255]
_cell_length_b [4.5131]
_cell_length_c [6.5563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrSc3Pa]
_chemical_formula_sum '[Zr4 Sc12 Pa4]'
_cell_volume [480.5012]
_cell_formula_units_Z [4]
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  4  0.1008  0.5000  0.5633  1
  Sc  Sc1  4  0.0019  0.0000  0.7397  1
  Sc  Sc2  4  0.1004  0.5000  0.0512  1
  Sc  Sc3  4  0.1994  0.0000  0.3591  1
  Pa  Pa4  4  0.2034  0.0000  0.8611  1
]