data_[Li4Ca4In8Br20]
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
  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 [4.3329]
_cell_length_b [18.9470]
_cell_length_c [14.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCaIn2Br5]
_chemical_formula_sum '[Li4 Ca4 In8 Br20]'
_cell_volume [1184.3615]
_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  4  0.0000  0.4442  0.4356  1.0
  Ca  Ca1  4  0.0000  0.2068  0.0286  1.0
  In  In2  4  0.0000  0.0943  0.6656  1.0
  In  In3  4  0.0000  0.1279  0.3232  1.0
  Br  Br4  4  0.0000  0.0507  0.0310  1.0
  Br  Br5  4  0.0000  0.2829  0.6643  1.0
  Br  Br6  4  0.0000  0.3099  0.3926  1.0
  Br  Br7  4  0.0000  0.3589  0.0024  1.0
  Br  Br8  4  0.0000  0.4954  0.7807  1.0
]