data_[Er2Th2Te2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.6891]
_cell_length_b [4.6891]
_cell_length_c [13.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [ErThTeSe2]
_chemical_formula_sum '[Er2 Th2 Te2 Se4]'
_cell_volume [301.9791]
_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  0.0000  0.0000  0.8598  1
  Th  Th1  2  0.0000  0.0000  0.1260  1
  Te  Te2  2  0.0000  0.0000  0.5101  1
  Se  Se3  4  0.0000  0.5000  0.2521  1
]