data_[Ba4Sc2As4O12]
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
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7685]
_cell_length_b [5.5437]
_cell_length_c [6.4404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Sc(AsO3)2]
_chemical_formula_sum '[Ba4 Sc2 As4 O12]'
_cell_volume [402.6360]
_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  0.2319  0.5000  0.2318  1
  Sc  Sc1  2  0.0000  0.5000  0.5000  1
  As  As2  4  0.0122  0.0000  0.8063  1
  O  O3  8  0.0797  0.2401  0.3521  1
  O  O4  4  0.1618  0.5000  0.7941  1
]