data_[Pr2Sn6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.5314]
_cell_length_b [3.9390]
_cell_length_c [12.2394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr(SnS2)3]
_chemical_formula_sum '[Pr2 Sn6 S12]'
_cell_volume [501.2921]
_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
[
  Pr  Pr0  2  0.3446  0.2500  0.0760  1.0
  Sn  Sn1  2  0.0219  0.2500  0.1553  1.0
  Sn  Sn2  2  0.2949  0.2500  0.7394  1.0
  Sn  Sn3  2  0.3659  0.7500  0.4932  1.0
  S  S4  2  0.1159  0.2500  0.8176  1.0
  S  S5  2  0.1518  0.7500  0.0732  1.0
  S  S6  2  0.1960  0.7500  0.5874  1.0
  S  S7  2  0.2489  0.2500  0.3463  1.0
  S  S8  2  0.3906  0.7500  0.9119  1.0
  S  S9  2  0.4872  0.7500  0.2593  1.0
]