data_[Er18Ge3Se36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.2106]
_cell_length_b [12.2106]
_cell_length_c [11.6790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er6GeSe12]
_chemical_formula_sum '[Er18 Ge3 Se36]'
_cell_volume [1508.0173]
_cell_formula_units_Z [3]
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  18  0.0462  0.2737  0.6362  1
  Ge  Ge1  3  0.0000  0.0000  0.0000  1
  Se  Se2  18  0.0325  0.2139  0.3954  1
  Se  Se3  18  0.0739  0.2124  0.8831  1
]