data_[Li4Ca6In2]
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 [P-3m1]
_cell_length_a [5.4992]
_cell_length_b [5.4992]
_cell_length_c [13.4986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2Ca3In]
_chemical_formula_sum '[Li4 Ca6 In2]'
_cell_volume [353.5181]
_cell_formula_units_Z [2]
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  2  0.3333  0.6667  0.1746  1
  Li  Li1  1  0.0000  0.0000  0.0000  1
  Li  Li2  1  0.0000  0.0000  0.5000  1
  Ca  Ca3  2  0.0000  0.0000  0.2560  1
  Ca  Ca4  2  0.3333  0.6667  0.4188  1
  Ca  Ca5  2  0.3333  0.6667  0.9126  1
  In  In6  2  0.3333  0.6667  0.6665  1
]