data_[Na8Ca4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0459]
_cell_length_b [12.7198]
_cell_length_c [6.5759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2CaSe3]
_chemical_formula_sum '[Na8 Ca4 Se12]'
_cell_volume [644.2704]
_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
[
  Na  Na0  4  0.0000  0.1435  0.0000  1.0
  Na  Na1  2  0.0000  0.0000  0.5000  1.0
  Na  Na2  2  0.0000  0.5000  0.0000  1.0
  Ca  Ca3  4  0.0000  0.3470  0.5000  1.0
  Se  Se4  8  0.2444  0.3158  0.3551  1.0
  Se  Se5  4  0.2366  0.5000  0.9091  1.0
]