data_[Ba1Ga2Ge1Se6]
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
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6378]
_cell_length_b [6.6798]
_cell_length_c [6.6809]
_cell_angle_alpha [100.3029]
_cell_angle_beta [100.6586]
_cell_angle_gamma [99.8543]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaGa2GeSe6]
_chemical_formula_sum '[Ba1 Ga2 Ge1 Se6]'
_cell_volume [279.9606]
_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  0.9978  0.9978  0.9965  1.0
  Ga  Ga1  1  0.5469  0.3981  0.8206  1.0
  Ga  Ga2  1  0.8169  0.5403  0.4008  1.0
  Ge  Ge3  1  0.3995  0.8202  0.5436  1.0
  Se  Se4  1  0.1385  0.5878  0.2630  1.0
  Se  Se5  1  0.2592  0.1299  0.5807  1.0
  Se  Se6  1  0.4510  0.7395  0.8818  1.0
  Se  Se7  1  0.5843  0.2617  0.1347  1.0
  Se  Se8  1  0.7344  0.8865  0.4543  1.0
  Se  Se9  1  0.8873  0.4538  0.7396  1.0
]