data_Te2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   7.27
_cell_angle_alpha   99.68
_cell_angle_beta   99.68
_cell_angle_gamma   58.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2IrSe
_chemical_formula_sum   'Te2 Ir1 Se1'
_cell_volume   96.04
_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  Te2  1  0.48  0.0  0.0  1.0
  Te  Te3  1  0.08  0.0  0.13  1.0
  Ir  Ir0  1  0.78  0.0  0.57  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Te2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.98
_cell_length_c   7.27
_cell_angle_alpha   99.68
_cell_angle_beta   90.0
_cell_angle_gamma   119.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2IrSe
_chemical_formula_sum   'Te2 Ir1 Se1'
_cell_volume   96.04
_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  0.52  1.0  1.0
  Te  Te1  1  0.0  0.92  0.87  1.0
  Ir  Ir2  1  0.0  0.22  0.43  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Te Te Ir Se