data_[Ca6In16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [32.4791]
_cell_length_b [5.2674]
_cell_length_c [3.5897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3In8]
_chemical_formula_sum '[Ca6 In16]'
_cell_volume [611.0040]
_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
[
  Ca  Ca0  4  0.1389  0.5000  0.1397  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  In  In2  4  0.0463  0.5000  0.5706  1.0
  In  In3  4  0.0909  0.0000  0.5631  1.0
  In  In4  4  0.1836  0.0000  0.6847  1.0
  In  In5  4  0.2325  0.5000  0.7335  1.0
]