data_[Na4H4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.6868]
_cell_length_b [4.5009]
_cell_length_c [8.9979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaHSe]
_chemical_formula_sum '[Na4 H4 Se4]'
_cell_volume [311.3005]
_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  0.2500  0.4976  0.2475  1.0
  H  H1  2  0.0000  0.1463  0.4988  1.0
  H  H2  2  0.5000  0.0041  0.5754  1.0
  Se  Se3  2  0.0000  0.4766  0.4975  1.0
  Se  Se4  2  0.5000  0.0021  0.7406  1.0
]