data_[Ca2Cu2Ge6]
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/m]
_cell_length_a [4.2633]
_cell_length_b [4.2406]
_cell_length_c [11.2256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaCuGe3]
_chemical_formula_sum '[Ca2 Cu2 Ge6]'
_cell_volume [199.2789]
_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  0.1734  0.5000  0.3377  1.0
  Cu  Cu1  2  0.4104  0.0000  0.7770  1.0
  Ge  Ge2  2  0.0458  0.0000  0.1132  1.0
  Ge  Ge3  2  0.2806  0.0000  0.5610  1.0
  Ge  Ge4  2  0.3800  0.5000  0.8892  1.0
]