data_[Ca6In4Ge8]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2395]
_cell_length_b [4.2801]
_cell_length_c [7.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(InGe2)2]
_chemical_formula_sum '[Ca6 In4 Ge8]'
_cell_volume [457.8078]
_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  0.1388  0.0000  0.5801  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  In  In2  4  0.1687  0.5000  0.9694  1
  Ge  Ge3  4  0.0017  0.5000  0.3275  1
  Ge  Ge4  4  0.2081  0.0000  0.2322  1
]