data_Te2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   5.32
_cell_angle_alpha   112.17
_cell_angle_beta   112.17
_cell_angle_gamma   33.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2IrSe
_chemical_formula_sum   'Te2 Ir1 Se1'
_cell_volume   110.79
_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  Te2  1  0.13  0.0  0.16  1.0
  Te  Te3  1  0.44  0.0  0.32  1.0
  Ir  Ir0  1  0.24  0.0  0.92  1.0
  Se  Se1  1  0.64  0.0  0.93  1.0

data_Te2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   5.32
_cell_length_c   6.39
_cell_angle_alpha   112.17
_cell_angle_beta   106.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2IrSe
_chemical_formula_sum   'Te2 Ir1 Se1'
_cell_volume   110.79
_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  0.16  0.13  1.0
  Te  Te1  1  0.0  0.32  0.44  1.0
  Ir  Ir2  1  0.0  0.92  0.24  1.0
  Se  Se3  1  0.0  0.93  0.64  1.0

Te Te Ir Se
Te Te Ir Se 0 2 o o - 0 1 o o o 0 3 - o - 1 2 o o - 1 3 o o o 1 3 o o - 2 3 o o o 