data_TeMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoIr2
_chemical_formula_sum   'Te1 Mo1 Ir2'
_cell_volume   69.19
_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
  Te  Te3  1  0.69  0.69  0.73  1.0
  Mo  Mo2  1  0.0  0.0  0.77  1.0
  Ir  Ir0  1  0.0  0.0  0.06  1.0
  Ir  Ir1  1  0.69  0.69  0.57  1.0

data_TeMoIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TeMoIr2
_chemical_formula_sum   'Te2 Mo2 Ir4'
_cell_volume   138.38
_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
  Te  Te0  2  0.19  0.5  0.73  1.0
  Mo  Mo1  2  0.0  0.0  0.77  1.0
  Ir  Ir2  2  0.0  0.0  0.06  1.0
  Ir  Ir3  2  0.19  0.5  0.57  1.0

Te Mo Ir Ir
Te Mo Ir Ir 0 3 o o o 0 1 + + o 1 2 o o + 