data_[Er12C4Se6S2]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0036]
_cell_length_b [3.7790]
_cell_length_c [7.8969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6C2Se3S]
_chemical_formula_sum '[Er12 C4 Se6 S2]'
_cell_volume [489.5955]
_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  0.0207  0.0000  0.2543  1
  Er  Er1  4  0.1701  0.5000  0.1262  1
  Er  Er2  4  0.1781  0.5000  0.5572  1
  Se  Se3  4  0.1606  0.0000  0.8337  1
  C  C4  4  0.1685  0.0000  0.3339  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
  S  S6  2  0.0000  0.5000  0.0000  1
]