data_[Er4Cu4Bi8Se20]
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
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0934]
_cell_length_b [19.4772]
_cell_length_c [12.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ErCuBi2Se5]
_chemical_formula_sum '[Er4 Cu4 Bi8 Se20]'
_cell_volume [1028.7739]
_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
[
  Er  Er0  4  0.0000  0.1959  0.0143  1.0
  Cu  Cu1  4  0.0000  0.4222  0.4563  1.0
  Bi  Bi2  4  0.0000  0.0810  0.2587  1.0
  Bi  Bi3  4  0.0000  0.1572  0.6821  1.0
  Se  Se4  4  0.0000  0.0495  0.0510  1.0
  Se  Se5  4  0.0000  0.2988  0.6725  1.0
  Se  Se6  4  0.0000  0.3097  0.3664  1.0
  Se  Se7  4  0.0000  0.3440  0.0313  1.0
  Se  Se8  4  0.0000  0.4852  0.2914  1.0
]