data_[Nd4Mg4Au4S12]
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
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7970]
_cell_length_b [12.7171]
_cell_length_c [10.6858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdMgAuS3]
_chemical_formula_sum '[Nd4 Mg4 Au4 S12]'
_cell_volume [515.9846]
_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  0.0000  0.0000  1
  Mg  Mg1  4  0.0000  0.2317  0.7500  1
  Au  Au2  4  0.0000  0.4786  0.2500  1
  S  S3  8  0.0000  0.3470  0.0789  1
  S  S4  4  0.0000  0.1171  0.2500  1
]