data_[Er1Sc1Tl2Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5302]
_cell_length_b [4.3557]
_cell_length_c [8.5322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ErSc(TlTe2)2]
_chemical_formula_sum '[Er1 Sc1 Tl2 Te4]'
_cell_volume [267.4508]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1.0
  Sc  Sc1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  1  0.5000  0.0000  0.5000  1.0
  Te  Te4  2  0.2264  0.5000  0.2044  1.0
  Te  Te5  2  0.2550  0.0000  0.7910  1.0
]