data_TcB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   28.25
_cell_angle_beta   28.25
_cell_angle_gamma   28.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcB2Ir
_chemical_formula_sum   'Tc1 B2 Ir1'
_cell_volume   43.32
_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  0.0  0.0  0.34  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.67  1.0

data_TcB2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   2.94
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   106.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcB2Ir
_chemical_formula_sum   'Tc2 B4 Ir2'
_cell_volume   86.63
_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
  Tc  Tc0  2  0.0  0.0  0.0  1.0
  B  B1  2  -0.0  0.0  0.66  1.0
  B  B2  2  -0.0  0.0  1.0  1.0
  Ir  Ir3  2  -0.0  0.0  0.33  1.0

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