data_[Er4C2I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6373]
_cell_length_b [3.8317]
_cell_length_c [11.6085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2CI2]
_chemical_formula_sum '[Er4 C2 I4]'
_cell_volume [293.6205]
_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
[
  Er  Er0  4  0.1870  0.0000  0.6113  1.0
  C  C1  2  0.0000  0.5000  0.5000  1.0
  I  I2  4  0.1125  0.0000  0.2024  1.0
]