data_[Ba2La2Sc2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3869]
_cell_length_b [5.7681]
_cell_length_c [6.9652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaLaSc]
_chemical_formula_sum '[Ba2 La2 Sc2]'
_cell_volume [229.4900]
_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  0.3030  0.2500  0.9981  1
  La  La1  2  0.0354  0.2500  0.3766  1
  Sc  Sc2  2  0.3596  0.7500  0.3968  1
]