data_[La2B2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [4.2854]
_cell_length_b [7.9391]
_cell_length_c [8.0082]
_cell_angle_alpha [87.9145]
_cell_angle_beta [75.2368]
_cell_angle_gamma [79.4835]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaBSe3]
_chemical_formula_sum '[La2 B2 Se6]'
_cell_volume [259.0260]
_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
[
  La  La0  2  0.1591  0.3850  0.7643  1
  B  B1  2  0.0952  0.9349  0.5647  1
  Se  Se2  2  0.1841  0.6835  0.5044  1
  Se  Se3  2  0.2336  0.9966  0.7613  1
  Se  Se4  2  0.4580  0.6474  0.9303  1
]