data_GaTcIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   4.08
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   102.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaTcIr2
_chemical_formula_sum   'Ga1 Tc1 Ir2'
_cell_volume   58.5
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.43  0.0  0.58  1.0
  Ir  Ir1  1  0.79  0.04  0.29  1.0
  Ir  Ir2  1  0.84  0.04  0.88  1.0

data_GaTcIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.08
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   102.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaTcIr2
_chemical_formula_sum   'Ga1 Tc1 Ir2'
_cell_volume   58.5
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.43  0.0  0.58  1.0
  Ir  Ir2  1  0.79  0.04  0.29  1.0
  Ir  Ir3  1  0.84  0.04  0.88  1.0

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