data_[Cu4Sn4Ir4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2596]
_cell_length_b [7.2965]
_cell_length_c [10.2192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CuSnIrS4]
_chemical_formula_sum '[Cu4 Sn4 Ir4 S16]'
_cell_volume [541.3086]
_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  0.2500  0.6238  1.0
  Sn  Sn1  4  0.2500  0.2500  0.2500  1.0
  Ir  Ir2  4  0.0000  0.0000  0.0000  1.0
  S  S3  8  0.0000  0.0015  0.7659  1.0
  S  S4  8  0.2188  0.2500  1.0000  1.0
]