data_[Ca3Er12Pb3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [R3m]
_cell_length_a [8.0656]
_cell_length_b [8.0656]
_cell_length_c [20.2468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaEr4PbS8]
_chemical_formula_sum '[Ca3 Er12 Pb3 S24]'
_cell_volume [1140.6702]
_cell_formula_units_Z [3]
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
[
  Ca  Ca0  3  0.0000  0.0000  0.6251  1.0
  Er  Er1  9  0.0052  0.5026  0.5005  1.0
  Er  Er2  3  0.0000  0.0000  0.3767  1.0
  Pb  Pb3  3  0.0000  0.0000  0.9961  1.0
  S  S4  9  0.0076  0.5038  0.7593  1.0
  S  S5  9  0.1766  0.3532  0.5729  1.0
  S  S6  3  0.0000  0.0000  0.2431  1.0
  S  S7  3  0.0000  0.0000  0.7611  1.0
]