data_[Na4As4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1778]
_cell_length_b [8.1309]
_cell_length_c [17.4806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaAsBr3]
_chemical_formula_sum '[Na4 As4 Br12]'
_cell_volume [732.4278]
_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  0.2910  0.1897  0.7443  1.0
  As  As1  4  0.3286  0.5965  0.9684  1.0
  Br  Br2  4  0.2109  0.5357  0.7644  1.0
  Br  Br3  4  0.2551  0.7205  0.0894  1.0
  Br  Br4  4  0.3591  0.2111  0.0713  1.0
]