data_[La1Hf1Pa2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Hf  1.3000  1.5500  0.8500
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.1494]
_cell_length_b [8.1706]
_cell_length_c [6.3849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LaHf(PaS4)2]
_chemical_formula_sum '[La1 Hf1 Pa2 S8]'
_cell_volume [320.7643]
_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
[
  La  La0  1  0.0000  0.5000  0.0000  1
  Hf  Hf1  1  0.0000  0.0000  0.0000  1
  Pa  Pa2  2  0.5000  0.2410  0.5000  1
  S  S3  4  0.2265  0.2227  0.1691  1
  S  S4  2  0.2694  0.0000  0.6811  1
  S  S5  2  0.2817  0.5000  0.6465  1
]