data_[Li3Ca4In2]
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 [5.4581]
_cell_length_b [5.4581]
_cell_length_c [9.9965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3(Ca2In)2]
_chemical_formula_sum '[Li3 Ca4 In2]'
_cell_volume [257.9010]
_cell_formula_units_Z [1]
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  0.4820  1
  Li  Li1  1  0.0000  0.0000  0.0000  1
  Ca  Ca2  2  0.0000  0.0000  0.3177  1
  Ca  Ca3  2  0.3333  0.6667  0.1113  1
  In  In4  2  0.3333  0.6667  0.7787  1
]