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 [Cm]
_cell_length_a [16.0445]
_cell_length_b [3.9472]
_cell_length_c [7.2633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaGaSe2]
_chemical_formula_sum '[Na4 Ga4 Se8]'
_cell_volume [447.3530]
_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  2  0.0172  0.5000  0.6968  1.0
  Na  Na1  2  0.2760  0.0000  0.3776  1.0
  Ga  Ga2  2  0.0519  0.0000  0.3049  1.0
  Ga  Ga3  2  0.3586  0.5000  0.0538  1.0
  Se  Se4  2  0.1383  0.5000  0.4469  1.0
  Se  Se5  2  0.2680  0.0000  0.9578  1.0
  Se  Se6  2  0.4163  0.5000  0.4109  1.0
  Se  Se7  2  0.4969  0.5000  0.9691  1.0
]