data_[Na4Ga4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7567]
_cell_length_b [3.9499]
_cell_length_c [7.2417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaGaSe2]
_chemical_formula_sum '[Na4 Ga4 Se8]'
_cell_volume [441.4944]
_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  0.1623  0.0000  0.1686  1.0
  Ga  Ga1  4  0.0947  0.5000  0.6345  1.0
  Se  Se2  4  0.0502  0.5000  0.2936  1.0
  Se  Se3  4  0.1813  0.0000  0.7696  1.0
]