data_[Bi4Te4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8835]
_cell_length_b [6.5983]
_cell_length_c [6.8843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiTeIr]
_chemical_formula_sum '[Bi4 Te4 Ir4]'
_cell_volume [301.1356]
_cell_formula_units_Z [4]
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
[
  Bi  Bi0  4  0.1374  0.1384  0.8629  1.0
  Te  Te1  4  0.3588  0.6298  0.1401  1.0
  Ir  Ir2  4  0.2596  0.5072  0.7533  1.0
]