data_[Sc2Cu4I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.6745]
_cell_length_b [8.4235]
_cell_length_c [7.5389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScCu2I5]
_chemical_formula_sum '[Sc2 Cu4 I10]'
_cell_volume [726.6672]
_cell_formula_units_Z [2]
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
[
  Sc  Sc0  2  0.0116  0.0000  0.9697  1
  Cu  Cu1  4  0.1422  0.2510  0.8688  1
  I  I2  4  0.4277  0.2306  0.7197  1
  I  I3  2  0.0785  0.0000  0.3816  1
  I  I4  2  0.2418  0.5000  0.8497  1
  I  I5  2  0.2512  0.0000  0.0680  1
]