data_[Nd12Te2Ir4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4337]
_cell_length_b [4.1220]
_cell_length_c [8.6157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6TeIr2S3]
_chemical_formula_sum '[Nd12 Te2 Ir4 S6]'
_cell_volume [633.1938]
_cell_formula_units_Z [2]
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  0.0080  0.0000  0.2767  1.0
  Nd  Nd1  4  0.1702  0.5000  0.5825  1.0
  Nd  Nd2  4  0.1773  0.5000  0.1082  1.0
  Te  Te3  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir4  4  0.1691  0.0000  0.3389  1.0
  S  S5  4  0.1597  0.0000  0.8394  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]