data_[Na2Ca4Sm6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  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 [7.2192]
_cell_length_b [12.4691]
_cell_length_c [7.3645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCa2(SmSe2)3]
_chemical_formula_sum '[Na2 Ca4 Sm6 Se12]'
_cell_volume [626.9172]
_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
[
  Na  Na0  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  4  0.0000  0.3332  0.0000  1.0
  Sm  Sm2  4  0.0000  0.1652  0.5000  1.0
  Sm  Sm3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2486  0.3323  0.7484  1.0
  Se  Se5  4  0.2477  0.5000  0.2497  1.0
]