data_MoIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   3.87
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIr2Se
_chemical_formula_sum   'Mo1 Ir2 Se1'
_cell_volume   62.54
_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  Mo2  1  0.0  0.0  0.8  1.0
  Ir  Ir0  1  0.44  0.94  0.47  1.0
  Ir  Ir1  1  0.44  0.94  0.12  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_MoIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   3.87
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIr2Se
_chemical_formula_sum   'Mo1 Ir2 Se1'
_cell_volume   62.54
_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  0.0  0.0  0.8  1.0
  Ir  Ir1  1  0.44  0.94  0.12  1.0
  Ir  Ir2  1  0.44  0.94  0.47  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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