data_[Er6Pb2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.1156]
_cell_length_b [3.9944]
_cell_length_c [11.3920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er3PbS6]
_chemical_formula_sum '[Er6 Pb2 S12]'
_cell_volume [479.7268]
_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
[
  Er  Er0  2  0.1595  0.7500  0.0850  1.0
  Er  Er1  2  0.3240  0.2500  0.5022  1.0
  Er  Er2  2  0.4420  0.7500  0.8352  1.0
  Pb  Pb3  2  0.0390  0.7500  0.6857  1.0
  S  S4  2  0.0838  0.2500  0.9160  1.0
  S  S5  2  0.1327  0.7500  0.4709  1.0
  S  S6  2  0.2049  0.2500  0.2526  1.0
  S  S7  2  0.2782  0.2500  0.7306  1.0
  S  S8  2  0.3927  0.7500  0.0566  1.0
  S  S9  2  0.4816  0.7500  0.6139  1.0
]