data_Ga2TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   7.08
_cell_angle_alpha   98.44
_cell_angle_beta   98.44
_cell_angle_gamma   44.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2TeIr
_chemical_formula_sum   'Ga2 Te1 Ir1'
_cell_volume   79.81
_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  0.34  0.0  0.16  1.0
  Ga  Ga1  1  0.98  0.0  0.83  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.16  0.0  0.49  1.0

data_Ga2TeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.03
_cell_length_c   7.08
_cell_angle_alpha   98.44
_cell_angle_beta   90.0
_cell_angle_gamma   112.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2TeIr
_chemical_formula_sum   'Ga2 Te1 Ir1'
_cell_volume   79.81
_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  0.02  0.17  1.0
  Ga  Ga1  1  0.0  0.66  0.84  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.84  0.51  1.0

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