data_[Ba2Sm2Sc2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0814]
_cell_length_b [4.0814]
_cell_length_c [12.8546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [BaSmScO4]
_chemical_formula_sum '[Ba2 Sm2 Sc2 O8]'
_cell_volume [214.1259]
_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  0.0000  0.6486  1
  Sm  Sm1  2  0.0000  0.0000  0.3637  1
  Sc  Sc2  2  0.0000  0.0000  0.9988  1
  O  O3  4  0.0000  0.5000  0.4841  1
  O  O4  2  0.0000  0.0000  0.1836  1
  O  O5  2  0.0000  0.0000  0.8373  1
]