data_[Er4Zr2Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0014]
_cell_length_b [12.1259]
_cell_length_c [8.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2Zr(TlSe2)3]
_chemical_formula_sum '[Er4 Zr2 Tl6 Se12]'
_cell_volume [672.8025]
_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  0.0000  0.3338  0.0000  1
  Zr  Zr1  2  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0000  0.1703  0.5000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  Se  Se4  8  0.2284  0.1617  0.2004  1
  Se  Se5  4  0.2447  0.5000  0.2033  1
]