data_SrTc2Ir
_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   152.86
_cell_angle_beta   131.7
_cell_angle_gamma   56.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTc2Ir
_chemical_formula_sum   'Sr1 Tc2 Ir1'
_cell_volume   74.34
_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
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.47  0.27  1.0
  Tc  Tc3  1  0.42  0.0  0.05  1.0
  Ir  Ir0  1  0.0  0.0  0.32  1.0

data_SrTc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.94
_cell_length_c   6.03
_cell_angle_alpha   114.15
_cell_angle_beta   103.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTc2Ir
_chemical_formula_sum   'Sr1 Tc2 Ir1'
_cell_volume   74.34
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.05  0.64  1.0
  Tc  Tc2  1  0.53  0.8  0.8  1.0
  Ir  Ir3  1  0.0  0.32  0.32  1.0

Sr Tc Tc Ir
Sr Tc Tc Ir 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o + + 1 2 o o o 2 3 + o o 