data_[Ba6Na2Sm4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6852]
_cell_length_b [13.2981]
_cell_length_c [7.7760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Na(SmSe3)2]
_chemical_formula_sum '[Ba6 Na2 Sm4 Se12]'
_cell_volume [750.4728]
_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  0.1626  0.5000  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Na  Na2  2  0.0000  0.0000  0.0000  1.0
  Sm  Sm3  4  0.0000  0.3325  0.0000  1.0
  Se  Se4  8  0.2464  0.1722  0.2219  1.0
  Se  Se5  4  0.2289  0.5000  0.2171  1.0
]