data_[Ti16Bi4Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1147]
_cell_length_b [4.8939]
_cell_length_c [5.2517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8Bi2Te]
_chemical_formula_sum '[Ti16 Bi4 Te2]'
_cell_volume [412.8568]
_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
[
  Ti  Ti0  4  0.0471  0.0000  0.2626  1.0
  Ti  Ti1  4  0.0879  0.5000  0.5290  1.0
  Ti  Ti2  4  0.1716  0.5000  0.1081  1.0
  Ti  Ti3  4  0.2346  0.0000  0.3368  1.0
  Bi  Bi4  4  0.1483  0.0000  0.7927  1.0
  Te  Te5  2  0.0000  0.5000  0.0000  1.0
]