data_[Ca4Cu4Ge4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7388]
_cell_length_b [5.6814]
_cell_length_c [8.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaCuGe]
_chemical_formula_sum '[Ca4 Cu4 Ge4]'
_cell_volume [242.2610]
_cell_formula_units_Z [4]
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  0.3020  0.6291  0.1304  1.0
  Cu  Cu1  4  0.1053  0.1259  0.2154  1.0
  Ge  Ge2  4  0.2704  0.1142  0.9715  1.0
]