data_[Nd4Tm4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tm  1.2500  1.7500  1.0950
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7209]
_cell_length_b [4.1272]
_cell_length_c [16.0338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdTmSe3]
_chemical_formula_sum '[Nd4 Tm4 Se12]'
_cell_volume [510.9302]
_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  0.1407  0.2500  0.7998  1
  Tm  Tm1  4  0.2279  0.7500  0.5424  1
  Se  Se2  4  0.0098  0.2500  0.6046  1
  Se  Se3  4  0.1226  0.7500  0.9390  1
  Se  Se4  4  0.1520  0.2500  0.2141  1
]