data_[Nd12In4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.5580]
_cell_length_b [14.4036]
_cell_length_c [7.0719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3InSe6]
_chemical_formula_sum '[Nd12 In4 Se24]'
_cell_volume [1177.3107]
_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  0.1849  0.0975  0.9847  1.0
  Nd  Nd1  4  0.0000  0.4039  0.8875  1.0
  In  In2  4  0.0000  0.2015  0.5137  1.0
  Se  Se3  8  0.1622  0.4679  0.1846  1.0
  Se  Se4  8  0.1726  0.2692  0.7111  1.0
  Se  Se5  4  0.0000  0.0339  0.6749  1.0
  Se  Se6  4  0.0000  0.2210  0.1486  1.0
]