data_[Li6Ca2In2]
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 [Imm2]
_cell_length_a [3.3743]
_cell_length_b [5.0411]
_cell_length_c [14.4469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li3CaIn]
_chemical_formula_sum '[Li6 Ca2 In2]'
_cell_volume [245.7434]
_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  0.0000  0.0000  0.2009  1.0
  Li  Li1  2  0.0000  0.5000  0.3262  1.0
  Li  Li2  2  0.0000  0.5000  0.8805  1.0
  Ca  Ca3  2  0.0000  0.0000  0.5902  1.0
  In  In4  2  0.0000  0.0000  0.9942  1.0
]