data_[Mg4Zr4Pb8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8996]
_cell_length_b [16.9150]
_cell_length_c [13.2267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MgZrPb2S5]
_chemical_formula_sum '[Mg4 Zr4 Pb8 S20]'
_cell_volume [872.4485]
_cell_formula_units_Z [4]
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
[
  Mg  Mg0  4  0.0000  0.4442  0.4542  1.0
  Zr  Zr1  4  0.0000  0.2271  0.0235  1.0
  Pb  Pb2  4  0.0000  0.0944  0.6552  1.0
  Pb  Pb3  4  0.0000  0.1203  0.2853  1.0
  S  S4  4  0.0000  0.0693  0.0634  1.0
  S  S5  4  0.0000  0.2670  0.6597  1.0
  S  S6  4  0.0000  0.2984  0.3997  1.0
  S  S7  4  0.0000  0.3737  0.9989  1.0
  S  S8  4  0.0000  0.4985  0.2842  1.0
]