data_[Li24Ca32In2]
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 [Cm]
_cell_length_a [12.3436]
_cell_length_b [16.7458]
_cell_length_c [10.5907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li12Ca16In]
_chemical_formula_sum '[Li24 Ca32 In2]'
_cell_volume [1890.0408]
_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  4  0.0062  0.1944  0.8172  1
  Li  Li1  4  0.0862  0.0919  0.3548  1
  Li  Li2  4  0.1563  0.1854  0.1509  1
  Li  Li3  4  0.2499  0.0886  0.9650  1
  Li  Li4  4  0.2651  0.4045  0.6745  1
  Li  Li5  2  0.1787  0.5000  0.8703  1
  Li  Li6  2  0.3279  0.5000  0.2055  1
  Ca  Ca7  4  0.0240  0.3845  0.9991  1
  Ca  Ca8  4  0.2071  0.1956  0.6615  1
  Ca  Ca9  4  0.3126  0.3172  0.0011  1
  Ca  Ca10  4  0.3316  0.3227  0.4147  1
  Ca  Ca11  4  0.4777  0.1216  0.6240  1
  Ca  Ca12  4  0.4981  0.1924  0.3070  1
  Ca  Ca13  2  0.0179  0.0000  0.6329  1
  Ca  Ca14  2  0.1379  0.5000  0.3646  1
  Ca  Ca15  2  0.3077  0.0000  0.2867  1
  Ca  Ca16  2  0.4878  0.5000  0.9831  1
  In  In17  2  0.3125  0.0000  0.7173  1
]