data_[Ba2Sc4Ta2]
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
  Ta  1.5000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2765]
_cell_length_b [3.1769]
_cell_length_c [7.0550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaSc2Ta]
_chemical_formula_sum '[Ba2 Sc4 Ta2]'
_cell_volume [229.8283]
_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  0.2516  0.5000  0.2646  1
  Sc  Sc1  2  0.2455  0.0000  0.7200  1
  Sc  Sc2  2  0.4922  0.5000  0.9286  1
  Ta  Ta3  2  0.0107  0.5000  0.5868  1
]