data_[Na4Th4In4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Th  1.3000  1.8000  1.0800
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3013]
_cell_length_b [14.9316]
_cell_length_c [11.8709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaThInSe3]
_chemical_formula_sum '[Na4 Th4 In4 Se12]'
_cell_volume [762.4123]
_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  0.1217  0.2500  1
  Th  Th1  4  0.0000  0.5000  0.0000  1
  In  In2  4  0.0000  0.1693  0.7500  1
  Se  Se3  8  0.0000  0.1296  0.0117  1
  Se  Se4  4  0.0000  0.4734  0.2500  1
]