data_Mo2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2IrSe
_chemical_formula_sum   'Mo2 Ir1 Se1'
_cell_volume   63.13
_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
  Mo  Mo1  1  0.3  0.91  0.45  1.0
  Mo  Mo2  1  0.3  0.09  0.45  1.0
  Ir  Ir0  1  0.61  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Mo2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   116.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2IrSe
_chemical_formula_sum   'Mo2 Ir1 Se1'
_cell_volume   63.13
_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
  Mo  Mo0  1  0.45  0.3  0.09  1.0
  Mo  Mo1  1  0.45  0.3  0.91  1.0
  Ir  Ir2  1  0.0  0.61  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Mo Mo Ir Se
Mo Mo Ir Se 0 1 o + o 0 2 o + + 0 2 o + o 0 3 o + o 1 2 o o o 1 3 o o + 1 3 o o o 2 3 + o o 