data_[Ba4Nd2Ga2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4602]
_cell_length_b [8.9335]
_cell_length_c [9.6662]
_cell_angle_alpha [103.7961]
_cell_angle_beta [103.0307]
_cell_angle_gamma [107.6809]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2NdGaSe5]
_chemical_formula_sum '[Ba4 Nd2 Ga2 Se10]'
_cell_volume [564.3348]
_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
[
  Ba  Ba0  2  0.3401  0.5102  0.7048  1.0
  Ba  Ba1  2  0.3658  0.0209  0.7047  1.0
  Nd  Nd2  2  0.0032  0.2689  0.0034  1.0
  Ga  Ga3  2  0.1933  0.1284  0.3135  1.0
  Se  Se4  2  0.0098  0.3133  0.3210  1.0
  Se  Se5  2  0.0132  0.8511  0.3150  1.0
  Se  Se6  2  0.2954  0.0954  0.0809  1.0
  Se  Se7  2  0.3013  0.5923  0.0549  1.0
  Se  Se8  2  0.4918  0.7403  0.4921  1.0
]