data_[Ba10In2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0777]
_cell_length_b [13.9937]
_cell_length_c [8.0753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5InSe6]
_chemical_formula_sum '[Ba10 In2 Se12]'
_cell_volume [860.8153]
_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  4  0.0000  0.1659  0.5000  1
  Ba  Ba1  4  0.0000  0.3330  0.0000  1
  Ba  Ba2  2  0.0000  0.5000  0.5000  1
  In  In3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2430  0.8388  0.2444  1
  Se  Se5  4  0.2410  0.0000  0.7569  1
]