data_[Na4Ca4In8Br20]
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
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3946]
_cell_length_b [18.8250]
_cell_length_c [15.1305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaCaIn2Br5]
_chemical_formula_sum '[Na4 Ca4 In8 Br20]'
_cell_volume [1251.7138]
_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  0.4594  0.4513  1.0
  Ca  Ca1  4  0.0000  0.2241  0.0265  1.0
  In  In2  4  0.0000  0.0863  0.6577  1.0
  In  In3  4  0.0000  0.1308  0.2928  1.0
  Br  Br4  4  0.0000  0.0711  0.0642  1.0
  Br  Br5  4  0.0000  0.2644  0.6583  1.0
  Br  Br6  4  0.0000  0.3014  0.4021  1.0
  Br  Br7  4  0.0000  0.3771  0.9969  1.0
  Br  Br8  4  0.0000  0.4923  0.7741  1.0
]