data_[Ba4Al2Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8747]
_cell_length_b [4.3366]
_cell_length_c [9.8948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2AlSi]
_chemical_formula_sum '[Ba4 Al2 Si2]'
_cell_volume [279.5635]
_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  0.2096  0.2500  0.4290  1.0
  Ba  Ba1  2  0.2837  0.7500  0.0716  1.0
  Al  Al2  2  0.3261  0.7500  0.7266  1.0
  Si  Si3  2  0.1609  0.2500  0.7818  1.0
]