data_[Pr2Y6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.1219]
_cell_length_b [4.0105]
_cell_length_c [11.3976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr(YS2)3]
_chemical_formula_sum '[Pr2 Y6 S12]'
_cell_volume [481.5088]
_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  0.4513  0.7500  0.8057  1.0
  Y  Y1  2  0.0597  0.7500  0.6675  1.0
  Y  Y2  2  0.1806  0.2500  0.0017  1.0
  Y  Y3  2  0.3390  0.7500  0.4133  1.0
  S  S4  2  0.0223  0.7500  0.8886  1.0
  S  S5  2  0.1046  0.7500  0.4408  1.0
  S  S6  2  0.2362  0.2500  0.7725  1.0
  S  S7  2  0.3044  0.2500  0.2510  1.0
  S  S8  2  0.3826  0.7500  0.0368  1.0
  S  S9  2  0.4175  0.2500  0.5942  1.0
]