data_[Ca6Ga2Ge6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0861]
_cell_length_b [4.5325]
_cell_length_c [18.4118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ca3GaGe3]
_chemical_formula_sum '[Ca6 Ga2 Ge6]'
_cell_volume [340.9935]
_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  0.0000  0.0000  0.0024  1
  Ca  Ca1  2  0.0000  0.5000  0.3156  1
  Ca  Ca2  2  0.0000  0.5000  0.6823  1
  Ga  Ga3  2  0.0000  0.0000  0.4311  1
  Ge  Ge4  2  0.0000  0.0000  0.5661  1
  Ge  Ge5  2  0.0000  0.5000  0.1502  1
  Ge  Ge6  2  0.0000  0.5000  0.8523  1
]