data_BaTcIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   128.06
_cell_angle_beta   128.06
_cell_angle_gamma   76.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcIr2
_chemical_formula_sum   'Ba1 Tc1 Ir2'
_cell_volume   78.14
_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  0.98  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.22  0.99  1.0
  Ir  Ir2  1  0.22  0.0  0.99  1.0

data_BaTcIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   128.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTcIr2
_chemical_formula_sum   'Ba2 Tc2 Ir4'
_cell_volume   156.29
_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
  Ba  Ba0  2  0.0  0.0  0.98  1.0
  Tc  Tc1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  4  0.39  0.39  0.77  1.0

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