data_Ga2TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.76
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   109.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2TeIr
_chemical_formula_sum   'Ga2 Te1 Ir1'
_cell_volume   78.45
_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  0.76  0.88  0.82  1.0
  Ga  Ga1  1  0.29  0.88  0.48  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.02  0.0  0.65  1.0

data_Ga2TeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.93
_cell_length_c   5.63
_cell_angle_alpha   109.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2TeIr
_chemical_formula_sum   'Ga2 Te1 Ir1'
_cell_volume   78.45
_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  0.12  0.24  0.18  1.0
  Ga  Ga1  1  0.12  0.71  0.52  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.98  0.35  1.0

Ga Ga Te Ir
Ga Ga Te Ir 0 2 + + + 0 3 + + o 1 3 o + o 2 3 o o - 