data_[Nd8Zr4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8196]
_cell_length_b [16.4782]
_cell_length_c [11.7305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2ZrCuS5]
_chemical_formula_sum '[Nd8 Zr4 Cu4 S20]'
_cell_volume [738.3243]
_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  0.1173  0.6945  1.0
  Nd  Nd1  4  0.0000  0.1227  0.3303  1.0
  Zr  Zr2  4  0.0000  0.1840  0.0191  1.0
  Cu  Cu3  4  0.0000  0.4405  0.4327  1.0
  S  S4  4  0.0000  0.0340  0.0353  1.0
  S  S5  4  0.0000  0.2978  0.6747  1.0
  S  S6  4  0.0000  0.3071  0.3618  1.0
  S  S7  4  0.0000  0.3465  0.0139  1.0
  S  S8  4  0.0000  0.4955  0.7618  1.0
]