data_BaTc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   6.46
_cell_angle_alpha   109.12
_cell_angle_beta   109.12
_cell_angle_gamma   59.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTc2Ir
_chemical_formula_sum   'Ba1 Tc2 Ir1'
_cell_volume   99.75
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.14  0.0  0.58  1.0
  Tc  Tc3  1  0.08  0.0  0.4  1.0
  Ir  Ir1  1  0.61  0.0  0.99  1.0

data_BaTc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.4
_cell_length_c   6.46
_cell_angle_alpha   109.12
_cell_angle_beta   90.0
_cell_angle_gamma   119.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTc2Ir
_chemical_formula_sum   'Ba1 Tc2 Ir1'
_cell_volume   99.75
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.86  0.42  1.0
  Tc  Tc2  1  0.0  0.92  0.6  1.0
  Ir  Ir3  1  0.0  0.39  0.01  1.0

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