data_[Nd12Te2Ir4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8073]
_cell_length_b [4.2218]
_cell_length_c [8.7515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6TeIr2Se3]
_chemical_formula_sum '[Nd12 Te2 Ir4 Se6]'
_cell_volume [671.2949]
_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  0.0129  0.0000  0.2698  1.0
  Nd  Nd1  4  0.1731  0.5000  0.5758  1.0
  Nd  Nd2  4  0.1757  0.5000  0.1168  1.0
  Te  Te3  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir4  4  0.1692  0.0000  0.3393  1.0
  Se  Se5  4  0.1588  0.0000  0.8409  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]