data_[Li24Ca9In3]
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
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8113]
_cell_length_b [5.8113]
_cell_length_c [29.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li8Ca3In]
_chemical_formula_sum '[Li24 Ca9 In3]'
_cell_volume [869.6158]
_cell_formula_units_Z [3]
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  9  0.1682  0.3363  0.3996  1.0
  Li  Li1  9  0.1701  0.3403  0.8912  1.0
  Li  Li2  3  0.0000  0.0000  0.3141  1.0
  Li  Li3  3  0.0000  0.0000  0.8106  1.0
  Ca  Ca4  3  0.0000  0.0000  0.0110  1.0
  Ca  Ca5  3  0.0000  0.0000  0.4932  1.0
  Ca  Ca6  3  0.0000  0.0000  0.6225  1.0
  In  In7  3  0.0000  0.0000  0.1263  1.0
]