data_[Er12Pd2Se6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Pd  2.2000  1.4000  0.8462
  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 [17.5460]
_cell_length_b [3.9184]
_cell_length_c [8.1226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6PdSe3S2]
_chemical_formula_sum '[Er12 Pd2 Se6 S4]'
_cell_volume [542.5064]
_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  0.0039  0.0000  0.2402  1
  Er  Er1  4  0.1653  0.5000  0.0974  1
  Er  Er2  4  0.1710  0.5000  0.5715  1
  Pd  Pd3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.1683  0.0000  0.8312  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
  S  S6  4  0.1688  0.0000  0.3374  1
]