data_[Ca4C2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9553]
_cell_length_b [6.2684]
_cell_length_c [8.8544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca2CI]
_chemical_formula_sum '[Ca4 C2 I2]'
_cell_volume [219.5323]
_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
[
  Ca  Ca0  1  0.0000  0.5000  0.2779  1.0
  Ca  Ca1  1  0.0000  0.5000  0.9130  1.0
  Ca  Ca2  1  0.5000  0.0000  0.0872  1.0
  Ca  Ca3  1  0.5000  0.0000  0.6850  1.0
  C  C4  2  0.5000  0.3937  0.0980  1.0
  I  I5  1  0.0000  0.0000  0.3874  1.0
  I  I6  1  0.5000  0.5000  0.5956  1.0
]