data_[Sc6Pa2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.6221]
_cell_length_b [3.7409]
_cell_length_c [10.7994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc3PaS6]
_chemical_formula_sum '[Sc6 Pa2 S12]'
_cell_volume [406.0591]
_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
[
  Sc  Sc0  2  0.1581  0.2500  0.0843  1
  Sc  Sc1  2  0.3238  0.7500  0.5006  1
  Sc  Sc2  2  0.4394  0.2500  0.8380  1
  Pa  Pa3  2  0.0509  0.2500  0.7001  1
  S  S4  2  0.0824  0.7500  0.9078  1
  S  S5  2  0.1197  0.2500  0.4655  1
  S  S6  2  0.1976  0.7500  0.2524  1
  S  S7  2  0.2656  0.7500  0.7305  1
  S  S8  2  0.3911  0.2500  0.0598  1
  S  S9  2  0.4787  0.2500  0.6157  1
]