data_[Y10Si6B1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [8.5223]
_cell_length_b [8.5223]
_cell_length_c [6.4163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Y10Si6B]
_chemical_formula_sum '[Y10 Si6 B1]'
_cell_volume [403.5731]
_cell_formula_units_Z [1]
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
[
  Y  Y0  6  0.0000  0.2437  0.7338  1.0
  Y  Y1  2  0.3333  0.6667  0.5000  1.0
  Y  Y2  2  0.3333  0.6667  0.0000  1.0
  Si  Si3  6  0.0000  0.3957  0.2527  1.0
  B  B4  1  0.0000  0.0000  0.5000  1.0
]