data_[Nd8Mg4Zn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9072]
_cell_length_b [16.6814]
_cell_length_c [11.5346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2MgZnS5]
_chemical_formula_sum '[Nd8 Mg4 Zn4 S20]'
_cell_volume [751.8069]
_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
[
  Nd  Nd0  4  0.0000  0.1143  0.6876  1.0
  Nd  Nd1  4  0.0000  0.1321  0.3034  1.0
  Mg  Mg2  4  0.0000  0.2050  0.0124  1.0
  Zn  Zn3  4  0.0000  0.4445  0.4585  1.0
  S  S4  4  0.0000  0.0491  0.0636  1.0
  S  S5  4  0.0000  0.2873  0.6640  1.0
  S  S6  4  0.0000  0.3124  0.3561  1.0
  S  S7  4  0.0000  0.3558  0.0004  1.0
  S  S8  4  0.0000  0.4971  0.7779  1.0
]