data_[Cs8Na4Ca4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [Cmc2_1]
_cell_length_a [4.5858]
_cell_length_b [20.4946]
_cell_length_c [15.6409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2NaCaBr5]
_chemical_formula_sum '[Cs8 Na4 Ca4 Br20]'
_cell_volume [1469.9844]
_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
[
  Cs  Cs0  4  0.0000  0.0940  0.6635  1.0
  Cs  Cs1  4  0.0000  0.1366  0.3028  1.0
  Na  Na2  4  0.0000  0.4427  0.4488  1.0
  Ca  Ca3  4  0.0000  0.2160  0.0232  1.0
  Br  Br4  4  0.0000  0.0744  0.0550  1.0
  Br  Br5  4  0.0000  0.2728  0.6472  1.0
  Br  Br6  4  0.0000  0.3039  0.4016  1.0
  Br  Br7  4  0.0000  0.3540  0.9932  1.0
  Br  Br8  4  0.0000  0.4995  0.7886  1.0
]