data_[Ba1Ga2Si1Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5428]
_cell_length_b [6.6337]
_cell_length_c [6.8103]
_cell_angle_alpha [98.8397]
_cell_angle_beta [104.2456]
_cell_angle_gamma [97.9000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaGa2SiSe6]
_chemical_formula_sum '[Ba1 Ga2 Si1 Se6]'
_cell_volume [278.3153]
_cell_formula_units_Z [1]
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  1  0.9937  0.9725  0.9527  1.0
  Ga  Ga1  1  0.5337  0.3769  0.7998  1.0
  Ga  Ga2  1  0.7931  0.5178  0.3900  1.0
  Si  Si3  1  0.3752  0.8090  0.5322  1.0
  Se  Se4  1  0.1170  0.5888  0.2659  1.0
  Se  Se5  1  0.2408  0.1132  0.5550  1.0
  Se  Se6  1  0.4339  0.7231  0.8535  1.0
  Se  Se7  1  0.5766  0.2386  0.1139  1.0
  Se  Se8  1  0.6886  0.8606  0.4380  1.0
  Se  Se9  1  0.8798  0.4320  0.7312  1.0
]