data_TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr
_chemical_formula_sum   'Te2 Ir2'
_cell_volume   101.24
_cell_formula_units_Z   2
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
  Te  Te2  1  0.05  0.18  0.05  1.0
  Te  Te3  1  0.0  0.37  0.58  1.0
  Ir  Ir0  1  0.05  0.18  0.5  1.0
  Ir  Ir1  1  0.0  0.37  0.03  1.0

data_TeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr
_chemical_formula_sum   'Te2 Ir2'
_cell_volume   101.24
_cell_formula_units_Z   2
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
  Te  Te0  1  -0.0  0.37  0.58  1.0
  Te  Te1  1  0.05  0.18  0.05  1.0
  Ir  Ir2  1  -0.0  0.37  0.03  1.0
  Ir  Ir3  1  0.05  0.18  0.5  1.0

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