data_[Nd8Cu4As4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9705]
_cell_length_b [17.3540]
_cell_length_c [11.3047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2CuAsS5]
_chemical_formula_sum '[Nd8 Cu4 As4 S20]'
_cell_volume [778.9424]
_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  0.1141  0.6741  1.0
  Nd  Nd1  4  0.0000  0.1224  0.2961  1.0
  Cu  Cu2  4  0.0000  0.2497  0.1021  1.0
  As  As3  4  0.0000  0.4087  0.4672  1.0
  S  S4  4  0.0000  0.0370  0.0631  1.0
  S  S5  4  0.0000  0.3029  0.3092  1.0
  S  S6  4  0.0000  0.3097  0.6381  1.0
  S  S7  4  0.0000  0.3567  0.9879  1.0
  S  S8  4  0.0000  0.4930  0.2861  1.0
]