data_[Er12C6S4O2]
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
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0577]
_cell_length_b [3.6216]
_cell_length_c [7.4004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6C3S2O]
_chemical_formula_sum '[Er12 C6 S4 O2]'
_cell_volume [416.2761]
_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  0.0073  0.0000  0.7472  1.0
  Er  Er1  4  0.1561  0.5000  0.6051  1.0
  Er  Er2  4  0.1687  0.5000  0.0595  1.0
  C  C3  4  0.1643  0.0000  0.8372  1.0
  C  C4  2  0.0000  0.5000  0.5000  1.0
  S  S5  4  0.1669  0.0000  0.3335  1.0
  O  O6  2  0.0000  0.5000  0.0000  1.0
]