data_BiTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   136.83
_cell_angle_beta   136.83
_cell_angle_gamma   62.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiTeIr2
_chemical_formula_sum   'Bi1 Te1 Ir2'
_cell_volume   79.03
_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
  Bi  Bi0  1  0.04  0.0  0.37  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.74  1.0
  Ir  Ir2  1  0.0  0.04  0.37  1.0

data_BiTeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.55
_cell_angle_alpha   111.59
_cell_angle_beta   111.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiTeIr2
_chemical_formula_sum   'Bi1 Te1 Ir2'
_cell_volume   79.03
_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
  Bi  Bi0  1  0.63  0.0  0.67  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.26  0.0  0.26  1.0
  Ir  Ir3  1  0.67  0.04  0.67  1.0

Bi Te Ir Ir
Bi Te Ir Ir 0 3 o o o 1 2 o o - 