data_[Ba2Sc2Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0220]
_cell_length_b [3.8807]
_cell_length_c [6.4039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaScSi2]
_chemical_formula_sum '[Ba2 Sc2 Si4]'
_cell_volume [213.1420]
_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  2  0.0000  0.5000  0.0000  1
  Sc  Sc1  2  0.0000  0.0000  0.5000  1
  Si  Si2  4  0.2350  0.5000  0.6163  1
]