data_[Ca2In10]
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 [Cm]
_cell_length_a [12.1514]
_cell_length_b [3.6075]
_cell_length_c [8.1469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaIn5]
_chemical_formula_sum '[Ca2 In10]'
_cell_volume [336.6056]
_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  2  0.4938  0.5000  0.9950  1.0
  In  In1  2  0.1094  0.5000  0.7296  1.0
  In  In2  2  0.1750  0.5000  0.3311  1.0
  In  In3  2  0.2771  0.0000  0.0580  1.0
  In  In4  2  0.3202  0.0000  0.6541  1.0
  In  In5  2  0.4579  0.5000  0.3988  1.0
]