data_[Na1Se2Br1Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8491]
_cell_length_b [4.8491]
_cell_length_c [7.6629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaSe2BrCl]
_chemical_formula_sum '[Na1 Se2 Br1 Cl1]'
_cell_volume [180.1849]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1
  Se  Se1  2  0.0000  0.5000  0.0000  1
  Br  Br2  1  0.0000  0.0000  0.5000  1
  Cl  Cl3  1  0.0000  0.0000  0.0000  1
]