data_[Ca4In6Ge4]
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 [Cmmm]
_cell_length_a [3.9568]
_cell_length_b [20.6771]
_cell_length_c [4.4711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca2In3Ge2]
_chemical_formula_sum '[Ca4 In6 Ge4]'
_cell_volume [365.8026]
_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  0.0000  0.1689  0.0000  1.0
  In  In1  4  0.0000  0.4268  0.5000  1.0
  In  In2  2  0.0000  0.0000  0.0000  1.0
  Ge  Ge3  4  0.0000  0.2885  0.5000  1.0
]