data_[Er2Sb6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.0684]
_cell_length_b [4.0086]
_cell_length_c [12.3500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er(SbSe2)3]
_chemical_formula_sum '[Er2 Sb6 Se12]'
_cell_volume [577.6676]
_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  2  0.3131  0.2500  0.9686  1.0
  Sb  Sb1  2  0.0982  0.7500  0.1518  1.0
  Sb  Sb2  2  0.1625  0.2500  0.5739  1.0
  Sb  Sb3  2  0.4674  0.7500  0.7103  1.0
  Se  Se4  2  0.1043  0.7500  0.4224  1.0
  Se  Se5  2  0.1207  0.7500  0.9439  1.0
  Se  Se6  2  0.2535  0.2500  0.1976  1.0
  Se  Se7  2  0.2781  0.7500  0.7821  1.0
  Se  Se8  2  0.3801  0.2500  0.5507  1.0
  Se  Se9  2  0.4658  0.7500  0.1010  1.0
]