data_In2TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   130.52
_cell_angle_beta   130.52
_cell_angle_gamma   72.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2TeIr
_chemical_formula_sum   'In2 Te1 Ir1'
_cell_volume   86.37
_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
  In  In0  1  0.24  0.0  0.16  1.0
  In  In1  1  0.0  0.24  0.16  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.31  1.0

data_In2TeIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   126.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2TeIr
_chemical_formula_sum   'In4 Te2 Ir2'
_cell_volume   172.73
_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
  In  In0  4  0.38  0.38  0.92  1.0
  Te  Te1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.31  1.0

In In Te Ir
In In Te Ir 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 