data_[Cu4Sn4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [4.4396]
_cell_length_b [25.4947]
_cell_length_c [7.1244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [CuSnI3]
_chemical_formula_sum '[Cu4 Sn4 I12]'
_cell_volume [806.3721]
_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  0.2500  0.1169  0.6365  1.0
  Sn  Sn1  4  0.2500  0.3363  0.7273  1.0
  I  I2  4  0.2500  0.1026  0.0004  1.0
  I  I3  4  0.2500  0.2149  0.5083  1.0
  I  I4  4  0.2500  0.4265  0.0066  1.0
]