data_TcB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcB2Ir
_chemical_formula_sum   'Tc1 B2 Ir1'
_cell_volume   43.29
_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
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.64  0.0  0.45  1.0
  B  B1  1  0.64  0.0  0.3  1.0
  Ir  Ir2  1  0.0  0.0  0.88  1.0

data_TcB2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcB2Ir
_chemical_formula_sum   'Tc1 B2 Ir1'
_cell_volume   43.29
_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
  Tc  Tc0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.64  0.0  0.3  1.0
  B  B2  1  0.64  0.0  0.45  1.0
  Ir  Ir3  1  0.0  0.0  0.88  1.0

Tc B B Ir
Tc B B Ir 0 3 o o - 1 2 o o o 