data_[Nd4Ga4Pb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ga  1.8100  1.3000  0.7600
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4191]
_cell_length_b [14.1560]
_cell_length_c [10.6341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdGaPbSe3]
_chemical_formula_sum '[Nd4 Ga4 Pb4 Se12]'
_cell_volume [665.2288]
_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  0.5000  0.0000  1
  Ga  Ga1  4  0.0000  0.0356  0.7500  1
  Pb  Pb2  4  0.0000  0.2405  0.2500  1
  Se  Se3  8  0.0000  0.1433  0.5436  1
  Se  Se4  4  0.0000  0.4015  0.7500  1
]