data_[Li12Ca8Br28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [25.8287]
_cell_length_b [7.2833]
_cell_length_c [7.2664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li3Ca2Br7]
_chemical_formula_sum '[Li12 Ca8 Br28]'
_cell_volume [1366.9568]
_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
[
  Li  Li0  8  0.2087  0.2042  0.7148  1
  Li  Li1  4  0.0000  0.2714  0.7594  1
  Ca  Ca2  8  0.1053  0.2548  0.2442  1
  Br  Br3  8  0.0721  0.0933  0.5850  1
  Br  Br4  8  0.1426  0.4021  0.9035  1
  Br  Br5  8  0.2096  0.1262  0.3498  1
  Br  Br6  4  0.0000  0.3913  0.1258  1
]