data_[Lu2Tl6Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [21.2810]
_cell_length_b [8.1631]
_cell_length_c [8.7312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Lu(TlTe)3]
_chemical_formula_sum '[Lu2 Tl6 Te6]'
_cell_volume [1516.7713]
_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
[
  Lu  Lu0  2  0.5000  0.3055  0.4090  1
  Tl  Tl1  4  0.3524  0.2395  0.0874  1
  Tl  Tl2  2  0.5000  0.1280  0.7652  1
  Te  Te3  4  0.3903  0.1060  0.4197  1
  Te  Te4  2  0.5000  0.3875  0.0832  1
]