data_[Tl2Ge1Bi1Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.7309]
_cell_length_b [4.4774]
_cell_length_c [8.1176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tl2GeBiTe4]
_chemical_formula_sum '[Tl2 Ge1 Bi1 Te4]'
_cell_volume [264.8078]
_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
[
  Tl  Tl0  1  0.0000  0.5000  0.5000  1.0
  Tl  Tl1  1  0.5000  0.0000  0.5000  1.0
  Ge  Ge2  1  0.5000  0.5000  0.0000  1.0
  Bi  Bi3  1  0.0000  0.0000  0.0000  1.0
  Te  Te4  2  0.2561  0.5000  0.2273  1.0
  Te  Te5  2  0.2708  0.0000  0.7806  1.0
]