data_[Ba2Er2Ga2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8011]
_cell_length_b [7.0772]
_cell_length_c [8.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaErGaSe4]
_chemical_formula_sum '[Ba2 Er2 Ga2 Se8]'
_cell_volume [402.0245]
_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  0.2419  0.2500  0.0577  1.0
  Er  Er1  2  0.2262  0.2500  0.5553  1.0
  Ga  Ga2  2  0.2300  0.7500  0.3279  1.0
  Se  Se3  4  0.0141  0.5101  0.7162  1.0
  Se  Se4  2  0.4294  0.7500  0.1434  1.0
  Se  Se5  2  0.4580  0.7500  0.5930  1.0
]