data_[Ba2Nd2In2Se8]
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
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1659]
_cell_length_b [7.2562]
_cell_length_c [8.8781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaNdInSe4]
_chemical_formula_sum '[Ba2 Nd2 In2 Se8]'
_cell_volume [441.2421]
_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  0.2373  0.2500  0.0547  1.0
  Nd  Nd1  2  0.2220  0.2500  0.5559  1.0
  In  In2  2  0.2392  0.7500  0.3253  1.0
  Se  Se3  4  0.0177  0.5154  0.7247  1.0
  Se  Se4  2  0.4448  0.7500  0.1338  1.0
  Se  Se5  2  0.4694  0.7500  0.6055  1.0
]