data_[Ba6Sm4Er2Se12]
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
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4680]
_cell_length_b [12.9664]
_cell_length_c [7.8219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Sm2ErSe6]
_chemical_formula_sum '[Ba6 Sm4 Er2 Se12]'
_cell_volume [718.2551]
_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  0.1693  0.5000  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  4  0.0000  0.3342  0.0000  1.0
  Er  Er3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2343  0.1630  0.2142  1.0
  Se  Se5  4  0.2471  0.5000  0.2164  1.0
]