data_[Er2Sn6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.7086]
_cell_length_b [4.0379]
_cell_length_c [12.4864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er(SnSe2)3]
_chemical_formula_sum '[Er2 Sn6 Se12]'
_cell_volume [549.1353]
_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  0.2935  0.2500  0.9530  1.0
  Sn  Sn1  2  0.1113  0.7500  0.1661  1.0
  Sn  Sn2  2  0.1589  0.2500  0.5513  1.0
  Sn  Sn3  2  0.4613  0.7500  0.7273  1.0
  Se  Se4  2  0.0872  0.7500  0.3889  1.0
  Se  Se5  2  0.1040  0.7500  0.9383  1.0
  Se  Se6  2  0.2511  0.7500  0.7690  1.0
  Se  Se7  2  0.2846  0.2500  0.1925  1.0
  Se  Se8  2  0.4098  0.2500  0.5684  1.0
  Se  Se9  2  0.4754  0.7500  0.0915  1.0
]