data_[Pr2Er6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0431]
_cell_length_b [3.9782]
_cell_length_c [11.3146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr(ErS2)3]
_chemical_formula_sum '[Pr2 Er6 S12]'
_cell_volume [470.5161]
_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  0.4505  0.7500  0.8046  1.0
  Er  Er1  2  0.0580  0.7500  0.6672  1.0
  Er  Er2  2  0.1798  0.2500  0.0015  1.0
  Er  Er3  2  0.3389  0.7500  0.4128  1.0
  S  S4  2  0.0222  0.7500  0.8887  1.0
  S  S5  2  0.1056  0.7500  0.4418  1.0
  S  S6  2  0.2337  0.2500  0.7716  1.0
  S  S7  2  0.3024  0.2500  0.2513  1.0
  S  S8  2  0.3805  0.7500  0.0365  1.0
  S  S9  2  0.4178  0.2500  0.5930  1.0
]