data_[Er12Te6C4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Te  2.1000  1.4000  1.2933
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7249]
_cell_length_b [11.6493]
_cell_length_c [7.2670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6Te3C2S]
_chemical_formula_sum '[Er12 Te6 C4 S2]'
_cell_volume [541.6098]
_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  8  0.2445  0.1796  0.1948  1
  Er  Er1  4  0.2049  0.5000  0.1906  1
  Te  Te2  4  0.0000  0.1598  0.5000  1
  Te  Te3  2  0.0000  0.5000  0.5000  1
  C  C4  4  0.0000  0.3327  0.0000  1
  S  S5  2  0.0000  0.0000  0.0000  1
]