data_CrTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   129.5
_cell_angle_beta   129.5
_cell_angle_gamma   74.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTeIr2
_chemical_formula_sum   'Cr1 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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.02  0.89  1.0
  Ir  Ir1  1  0.02  0.0  0.89  1.0
  Ir  Ir2  1  0.0  0.0  0.78  1.0

data_CrTeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.74
_cell_angle_alpha   115.25
_cell_angle_beta   115.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTeIr2
_chemical_formula_sum   'Cr1 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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.87  0.89  0.87  1.0
  Ir  Ir2  1  0.78  0.78  0.78  1.0
  Ir  Ir3  1  0.89  0.87  0.87  1.0

Cr Te Ir Ir