data_[Cu4Ge4Te12Ir4]
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
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0926]
_cell_length_b [13.1569]
_cell_length_c [10.0994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CuGeTe3Ir]
_chemical_formula_sum '[Cu4 Ge4 Te12 Ir4]'
_cell_volume [543.8062]
_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  0.0000  0.4621  0.2500  1
  Ge  Ge1  4  0.0000  0.2546  0.7500  1
  Te  Te2  8  0.0000  0.3640  0.0342  1
  Te  Te3  4  0.0000  0.0875  0.2500  1
  Ir  Ir4  4  0.0000  0.0000  0.0000  1
]