data_[Sr4C4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4590]
_cell_length_b [7.7506]
_cell_length_c [8.1201]
_cell_angle_alpha [78.9841]
_cell_angle_beta [76.1236]
_cell_angle_gamma [87.7040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr2C2I]
_chemical_formula_sum '[Sr4 C4 I2]'
_cell_volume [267.4167]
_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
[
  Sr  Sr0  2  0.1676  0.8817  0.2965  1.0
  Sr  Sr1  2  0.4746  0.6551  0.6727  1.0
  C  C2  2  0.0885  0.5634  0.5007  1.0
  C  C3  2  0.3718  0.0213  0.5497  1.0
  I  I4  2  0.2167  0.2632  0.9938  1.0
]