data_TeAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.1
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   92.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Ir
_chemical_formula_sum   'Te1 As2 Ir1'
_cell_volume   87.79
_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  0.77  0.0  0.41  1.0
  As  As0  1  0.81  0.05  0.35  1.0
  As  As1  1  0.28  0.0  0.15  1.0
  Ir  Ir2  1  0.95  0.05  0.87  1.0

data_TeAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.19
_cell_length_c   5.12
_cell_angle_alpha   92.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Ir
_chemical_formula_sum   'Te1 As2 Ir1'
_cell_volume   87.79
_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  Te0  1  0.0  0.23  0.59  1.0
  As  As1  1  0.0  0.72  0.85  1.0
  As  As2  1  0.95  0.19  0.65  1.0
  Ir  Ir3  1  0.95  0.05  0.13  1.0

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