data_[La12Pa4S28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.3049]
_cell_length_b [13.4402]
_cell_length_c [9.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La3PaS7]
_chemical_formula_sum '[La12 Pa4 S28]'
_cell_volume [1209.4268]
_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
[
  La  La0  8  0.2296  0.2281  0.7500  1
  La  La1  4  0.0000  0.5000  0.0000  1
  Pa  Pa2  4  0.0000  0.0000  0.0000  1
  S  S3  16  0.2119  0.1264  0.0291  1
  S  S4  4  0.0000  0.0795  0.7500  1
  S  S5  4  0.0000  0.3660  0.7500  1
  S  S6  4  0.0000  0.3725  0.2500  1
]