data_[Ba10Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9745]
_cell_length_b [4.3768]
_cell_length_c [10.5902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5Si]
_chemical_formula_sum '[Ba10 Si2]'
_cell_volume [632.2058]
_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  4  0.1193  0.5000  0.8848  1.0
  Ba  Ba1  4  0.1532  0.5000  0.2548  1.0
  Ba  Ba2  2  0.0000  0.0000  0.5000  1.0
  Si  Si3  2  0.0000  0.0000  0.0000  1.0
]