data_[Ce2Si6B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8827]
_cell_length_b [4.1753]
_cell_length_c [6.5952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CeSi3B]
_chemical_formula_sum '[Ce2 Si6 B2]'
_cell_volume [161.6806]
_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
[
  Ce  Ce0  2  0.1430  0.4753  0.2369  1
  Si  Si1  2  0.2041  0.4671  0.7456  1
  Si  Si2  2  0.3582  0.9631  0.6035  1
  Si  Si3  2  0.3920  0.9776  0.0084  1
  B  B4  2  0.4602  0.9948  0.3195  1
]