data_[Sm8Er4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Er  1.2400  1.7500  1.0300
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8741]
_cell_length_b [16.7380]
_cell_length_c [11.5445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm2ErCuS5]
_chemical_formula_sum '[Sm8 Er4 Cu4 S20]'
_cell_volume [748.5980]
_cell_formula_units_Z [4]
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
[
  Sm  Sm0  4  0.0000  0.1080  0.6859  1.0
  Sm  Sm1  4  0.0000  0.1220  0.3095  1.0
  Er  Er2  4  0.0000  0.1949  0.0103  1.0
  Cu  Cu3  4  0.0000  0.4418  0.4550  1.0
  S  S4  4  0.0000  0.0432  0.0612  1.0
  S  S5  4  0.0000  0.2886  0.6736  1.0
  S  S6  4  0.0000  0.3140  0.3480  1.0
  S  S7  4  0.0000  0.3571  0.0016  1.0
  S  S8  4  0.0000  0.4983  0.7788  1.0
]