data_FeTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58
_cell_length_b   8.58
_cell_length_c   8.58
_cell_angle_alpha   19.57
_cell_angle_beta   19.57
_cell_angle_gamma   19.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTeIr2
_chemical_formula_sum   'Fe1 Te1 Ir2'
_cell_volume   61.96
_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
  Fe  Fe0  1  0.0  0.0  0.9  1.0
  Te  Te3  1  0.0  0.0  0.47  1.0
  Ir  Ir1  1  0.0  0.0  0.13  1.0
  Ir  Ir2  1  0.0  0.0  0.36  1.0

data_FeTeIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   2.92
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   101.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeTeIr2
_chemical_formula_sum   'Fe2 Te2 Ir4'
_cell_volume   123.91
_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
  Fe  Fe0  2  0.0  0.0  0.1  1.0
  Te  Te1  2  0.0  0.0  0.53  1.0
  Ir  Ir2  2  0.0  0.0  0.64  1.0
  Ir  Ir3  2  0.0  0.0  0.87  1.0

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