data_[Ba2Sc2Au2Se6]
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
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3173]
_cell_length_b [4.1401]
_cell_length_c [9.5862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaScAuSe3]
_chemical_formula_sum '[Ba2 Sc2 Au2 Se6]'
_cell_volume [315.5074]
_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  0.2184  0.2500  0.2604  1.0
  Sc  Sc1  2  0.3202  0.7500  0.8416  1.0
  Au  Au2  2  0.1009  0.2500  0.5955  1.0
  Se  Se3  2  0.1051  0.2500  0.8698  1.0
  Se  Se4  2  0.2822  0.7500  0.5473  1.0
  Se  Se5  2  0.4509  0.7500  0.1388  1.0
]