data_[Na4Ca4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1689]
_cell_length_b [13.6979]
_cell_length_c [10.6590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaCaBr3]
_chemical_formula_sum '[Na4 Ca4 Br12]'
_cell_volume [608.6824]
_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  0.0000  0.2532  0.2500  1.0
  Ca  Ca1  4  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.0000  0.3624  0.5699  1.0
  Br  Br3  4  0.0000  0.0917  0.7500  1.0
]