data_[Er12Cu2Se6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Cu  1.9000  1.3500  0.8200
  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 [6.8818]
_cell_length_b [11.9343]
_cell_length_c [6.9353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6CuSe3S2]
_chemical_formula_sum '[Er12 Cu2 Se6 S4]'
_cell_volume [537.4237]
_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  0.2399  0.1639  0.2308  1.0
  Er  Er1  4  0.2499  0.0000  0.7668  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0000  0.1711  0.5000  1.0
  Se  Se4  2  0.0000  0.5000  0.5000  1.0
  S  S5  4  0.0000  0.3345  0.0000  1.0
]