data_[Ge4Ir4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0249]
_cell_length_b [5.9973]
_cell_length_c [6.1247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [GeIrS]
_chemical_formula_sum '[Ge4 Ir4 S4]'
_cell_volume [203.3452]
_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
[
  Ge  Ge0  2  0.1590  0.1313  0.5673  1.0
  Ge  Ge1  2  0.3483  0.6274  0.8755  1.0
  Ir  Ir2  2  0.2149  0.9957  0.9642  1.0
  Ir  Ir3  2  0.2388  0.4958  0.4480  1.0
  S  S4  2  0.1639  0.3732  0.0603  1.0
  S  S5  2  0.3473  0.8804  0.3744  1.0
]