data_Zn2TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   154.1
_cell_angle_beta   142.92
_cell_angle_gamma   45.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2TeIr
_chemical_formula_sum   'Zn2 Te1 Ir1'
_cell_volume   78.87
_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
  Zn  Zn2  1  0.0  0.13  0.97  1.0
  Zn  Zn3  1  0.0  0.0  0.05  1.0
  Te  Te1  1  0.0  0.0  0.47  1.0
  Ir  Ir0  1  0.0  0.13  0.02  1.0

data_Zn2TeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.26
_cell_length_c   6.7
_cell_angle_alpha   108.54
_cell_angle_beta   102.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2TeIr
_chemical_formula_sum   'Zn2 Te1 Ir1'
_cell_volume   78.87
_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
  Zn  Zn0  1  0.03  0.16  0.16  1.0
  Zn  Zn1  1  0.95  0.95  0.95  1.0
  Te  Te2  1  0.53  0.53  0.53  1.0
  Ir  Ir3  1  0.98  0.11  0.11  1.0

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