data_TaBi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi2Ir
_chemical_formula_sum   'Ta1 Bi2 Ir1'
_cell_volume   86.98
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.99  0.0  0.3  1.0
  Bi  Bi1  1  0.99  0.0  0.34  1.0
  Ir  Ir2  1  0.0  0.0  0.32  1.0

data_TaBi2Ir
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.99
_cell_length_b   5.05
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   TaBi2Ir
_chemical_formula_sum   'Ta2 Bi4 Ir2'
_cell_volume   173.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  'x+1/2, -y+1/2, 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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.0  0.0  0.66  1.0
  Bi  Bi2  2  0.0  0.0  0.7  1.0
  Ir  Ir3  2  0.0  0.0  0.68  1.0

Ta Bi Bi Ir
Ta Bi Bi Ir 0 0 o + o 0 0 + o o 0 2 - o o 0 1 - o o 0 3 o o o 1 3 + o o 2 3 + o o 