data_[Nd2B2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1592]
_cell_length_b [7.8807]
_cell_length_c [7.9133]
_cell_angle_alpha [89.0614]
_cell_angle_beta [75.1258]
_cell_angle_gamma [79.6727]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdBSe3]
_chemical_formula_sum '[Nd2 B2 Se6]'
_cell_volume [246.5078]
_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
[
  Nd  Nd0  2  0.1601  0.3884  0.7643  1
  B  B1  2  0.0970  0.9359  0.5654  1
  Se  Se2  2  0.1757  0.6819  0.5074  1
  Se  Se3  2  0.2563  0.0010  0.7603  1
  Se  Se4  2  0.4580  0.6500  0.9320  1
]