data_[Er8Tl2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9191]
_cell_length_b [6.7114]
_cell_length_c [8.2113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er4TlSe]
_chemical_formula_sum '[Er8 Tl2 Se2]'
_cell_volume [325.6413]
_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  4  0.3468  0.0026  0.7290  1
  Er  Er1  2  0.0954  0.7500  0.0535  1
  Er  Er2  2  0.1452  0.2500  0.3477  1
  Tl  Tl3  2  0.2434  0.7500  0.4121  1
  Se  Se4  2  0.3841  0.2500  0.0349  1
]