data_AgIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.4
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   103.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgIr2Se
_chemical_formula_sum   'Ag1 Ir2 Se1'
_cell_volume   64.9
_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
  Ag  Ag0  1  0.82  0.0  0.58  1.0
  Ir  Ir1  1  0.41  0.2  0.95  1.0
  Ir  Ir2  1  0.22  0.2  0.21  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_AgIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.4
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   103.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgIr2Se
_chemical_formula_sum   'Ag1 Ir2 Se1'
_cell_volume   64.9
_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
  Ag  Ag0  1  0.82  0.0  0.58  1.0
  Ir  Ir1  1  0.22  0.2  0.21  1.0
  Ir  Ir2  1  0.41  0.2  0.95  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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