data_[Ba8Sm4In4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3520]
_cell_length_b [19.1609]
_cell_length_c [13.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmInSe5]
_chemical_formula_sum '[Ba8 Sm4 In4 Se20]'
_cell_volume [1126.1446]
_cell_formula_units_Z [4]
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  0.1164  0.1814  1.0
  Ba  Ba1  4  0.0000  0.1312  0.8145  1.0
  Sm  Sm2  4  0.0000  0.2112  0.5177  1.0
  In  In3  4  0.0000  0.4484  0.9368  1.0
  Se  Se4  4  0.0000  0.0484  0.5496  1.0
  Se  Se5  4  0.0000  0.2910  0.1603  1.0
  Se  Se6  4  0.0000  0.3144  0.8670  1.0
  Se  Se7  4  0.0000  0.3583  0.5005  1.0
  Se  Se8  4  0.0000  0.4949  0.2655  1.0
]