data_[Cu4Ge4Se4O4]
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
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.0061]
_cell_length_b [6.6196]
_cell_length_c [7.1494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CuGeSeO]
_chemical_formula_sum '[Cu4 Ge4 Se4 O4]'
_cell_volume [284.2472]
_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
[
  Cu  Cu0  4  0.4560  0.7500  0.0000  1
  Ge  Ge1  4  0.0952  0.5517  0.2500  1
  Se  Se2  4  0.1470  0.2500  0.0000  1
  O  O3  4  0.3439  0.7019  0.2500  1
]