data_[Li4Ca4In12]
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 [Pnma]
_cell_length_a [9.2220]
_cell_length_b [4.5294]
_cell_length_c [11.8908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCaIn3]
_chemical_formula_sum '[Li4 Ca4 In12]'
_cell_volume [496.6775]
_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  0.1112  0.2500  0.6358  1.0
  Ca  Ca1  4  0.1847  0.2500  0.9972  1.0
  In  In2  4  0.0671  0.2500  0.4075  1.0
  In  In3  4  0.1081  0.7500  0.2034  1.0
  In  In4  4  0.1366  0.7500  0.7908  1.0
]