data_[Na4Ca2Br8]
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 [C2/m]
_cell_length_a [15.1449]
_cell_length_b [4.3341]
_cell_length_c [7.5052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2CaBr4]
_chemical_formula_sum '[Na4 Ca2 Br8]'
_cell_volume [442.9166]
_cell_formula_units_Z [2]
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  0.2133  0.5000  0.6892  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  4  0.1180  0.0000  0.4208  1.0
  Br  Br3  4  0.1320  0.5000  0.9880  1.0
]