data_GeTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTe2Ir
_chemical_formula_sum   'Ge1 Te2 Ir1'
_cell_volume   92.9
_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
  Ge  Ge0  1  0.0  0.0  0.48  1.0
  Te  Te2  1  0.0  0.0  0.93  1.0
  Te  Te3  1  0.55  0.55  0.73  1.0
  Ir  Ir1  1  0.55  0.55  0.01  1.0

data_GeTe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GeTe2Ir
_chemical_formula_sum   'Ge2 Te4 Ir2'
_cell_volume   185.8
_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
  Ge  Ge0  2  0.0  0.0  0.48  1.0
  Te  Te1  2  0.0  0.0  0.93  1.0
  Te  Te2  2  0.05  0.5  0.73  1.0
  Ir  Ir3  2  0.05  0.5  0.01  1.0

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