data_[Na4H4Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7334]
_cell_length_b [7.9627]
_cell_length_c [10.5247]
_cell_angle_alpha [89.3298]
_cell_angle_beta [80.1178]
_cell_angle_gamma [87.9035]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaHBr3]
_chemical_formula_sum '[Na4 H4 Br12]'
_cell_volume [638.0378]
_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  0.0211  0.3256  0.8444  1.0
  Na  Na1  2  0.4545  0.1745  0.1471  1.0
  H  H2  2  0.1685  0.9063  0.6869  1.0
  H  H3  2  0.4830  0.6333  0.1797  1.0
  Br  Br4  2  0.0095  0.7206  0.6258  1.0
  Br  Br5  2  0.1265  0.3305  0.1077  1.0
  Br  Br6  2  0.1466  0.7697  0.4009  1.0
  Br  Br7  2  0.2911  0.0337  0.7198  1.0
  Br  Br8  2  0.3334  0.8236  0.1115  1.0
  Br  Br9  2  0.4017  0.4981  0.7647  1.0
]