data_[Er12Ge4Se24]
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 [Cmc2_1]
_cell_length_a [11.1089]
_cell_length_b [13.8576]
_cell_length_c [6.8450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3GeSe6]
_chemical_formula_sum '[Er12 Ge4 Se24]'
_cell_volume [1053.7377]
_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  8  0.1845  0.0980  0.9812  1.0
  Er  Er1  4  0.0000  0.4044  0.8878  1.0
  Ge  Ge2  4  0.0000  0.2013  0.5228  1.0
  Se  Se3  8  0.1626  0.4667  0.1828  1.0
  Se  Se4  8  0.1727  0.2698  0.7130  1.0
  Se  Se5  4  0.0000  0.0340  0.6812  1.0
  Se  Se6  4  0.0000  0.2192  0.1399  1.0
]