data_[Ca3Al2Ga6Ge1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4535]
_cell_length_b [5.4535]
_cell_length_c [10.3578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Al2Ga6Ge]
_chemical_formula_sum '[Ca3 Al2 Ga6 Ge1]'
_cell_volume [266.7785]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.5689  1
  Ca  Ca1  1  0.0000  0.0000  0.0000  1
  Al  Al2  2  0.3333  0.6667  0.0402  1
  Ga  Ga3  6  0.1682  0.3365  0.2686  1
  Ge  Ge4  1  0.0000  0.0000  0.5000  1
]