data_BaTc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.8
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTc2Ir
_chemical_formula_sum   'Ba1 Tc2 Ir1'
_cell_volume   83.62
_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  0.45  0.9  0.0  1.0
  Tc  Tc3  1  0.45  0.9  0.57  1.0
  Ir  Ir1  1  0.0  0.0  0.79  1.0

data_BaTc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.8
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTc2Ir
_chemical_formula_sum   'Ba1 Tc2 Ir1'
_cell_volume   83.62
_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  0.45  0.9  0.0  1.0
  Tc  Tc2  1  0.45  0.9  0.57  1.0
  Ir  Ir3  1  0.0  0.0  0.79  1.0

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