data_[Cu2Ge1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [6.1332]
_cell_length_b [6.1332]
_cell_length_c [6.4675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Cu2GeI4]
_chemical_formula_sum '[Cu2 Ge1 I4]'
_cell_volume [243.2808]
_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
[
  Cu  Cu0  2  0.0000  0.5000  0.5000  1.0
  Ge  Ge1  1  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.2651  0.2651  0.2730  1.0
]