data_[Nd4Mg8Cu4S16]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8146]
_cell_length_b [12.5078]
_cell_length_c [12.8734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdMg2CuS4]
_chemical_formula_sum '[Nd4 Mg8 Cu4 S16]'
_cell_volume [614.2128]
_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  0.1199  0.7500  1.0
  Mg  Mg1  8  0.0000  0.3740  0.5568  1.0
  Cu  Cu2  4  0.0000  0.1495  0.2500  1.0
  S  S3  8  0.0000  0.2735  0.1153  1.0
  S  S4  4  0.0000  0.0000  0.0000  1.0
  S  S5  4  0.0000  0.4514  0.7500  1.0
]