data_TaBIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   149.61
_cell_angle_beta   149.61
_cell_angle_gamma   43.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBIr
_chemical_formula_sum   'Ta1 B1 Ir1'
_cell_volume   38.13
_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  Ta2  1  0.0  0.0  0.39  1.0
  B  B0  1  0.0  0.0  0.68  1.0
  Ir  Ir1  1  0.0  0.0  0.63  1.0

data_TaBIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   111.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaBIr
_chemical_formula_sum   'Ta2 B2 Ir2'
_cell_volume   76.27
_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+1/2, y+1/2, z'
  4  '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  0.61  1.0
  B  B1  2  0.0  0.0  0.32  1.0
  Ir  Ir2  2  0.0  0.0  0.37  1.0

Ta B Ir
Ta B Ir 0 2 o o o 0 1 o o o 1 2 o o o 