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 [Pnma]
_cell_length_a [8.5962]
_cell_length_b [3.9809]
_cell_length_c [15.3093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaGaSe2]
_chemical_formula_sum '[Na4 Ga4 Se8]'
_cell_volume [523.8958]
_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  0.2311  0.7500  0.2354  1.0
  Ga  Ga1  4  0.0378  0.2500  0.4145  1.0
  Se  Se2  4  0.0159  0.7500  0.7338  1.0
  Se  Se3  4  0.1839  0.7500  0.4769  1.0
]