data_[Nd28Ir4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9993]
_cell_length_b [13.4440]
_cell_length_c [24.4652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd7IrS5]
_chemical_formula_sum '[Nd28 Ir4 S20]'
_cell_volume [1315.4047]
_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  8  0.0000  0.1384  0.0359  1
  Nd  Nd1  8  0.0000  0.3034  0.6785  1
  Nd  Nd2  8  0.0000  0.4122  0.1073  1
  Nd  Nd3  4  0.0000  0.0414  0.7500  1
  Ir  Ir4  4  0.0000  0.3055  0.2500  1
  S  S5  8  0.0000  0.0504  0.1427  1
  S  S6  8  0.0000  0.2251  0.5717  1
  S  S7  4  0.0000  0.5000  0.0000  1
]