data_[Nd6Pa2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.9895]
_cell_length_b [8.0209]
_cell_length_c [6.9584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Nd3PaS4]
_chemical_formula_sum '[Nd6 Pa2 S8]'
_cell_volume [368.1490]
_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
[
  Nd  Nd0  2  0.0000  0.3718  0.7500  1
  Nd  Nd1  2  0.5000  0.1244  0.7500  1
  Nd  Nd2  2  0.5000  0.3726  0.2500  1
  Pa  Pa3  2  0.0000  0.1216  0.2500  1
  S  S4  4  0.2423  0.1209  0.0009  1
  S  S5  4  0.2436  0.3696  0.4935  1
]