data_LaAgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   2.99
_cell_angle_alpha   104.09
_cell_angle_beta   104.09
_cell_angle_gamma   116.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAgIr2
_chemical_formula_sum   'La1 Ag1 Ir2'
_cell_volume   74.89
_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
  La  La3  1  0.95  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.78  0.39  0.33  1.0
  Ir  Ir2  1  0.78  0.61  0.33  1.0

data_LaAgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.23
_cell_length_c   5.62
_cell_angle_alpha   116.88
_cell_angle_beta   104.09
_cell_angle_gamma   92.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAgIr2
_chemical_formula_sum   'La1 Ag1 Ir2'
_cell_volume   74.89
_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
  La  La0  1  0.0  0.0  0.95  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.72  0.39  0.17  1.0
  Ir  Ir3  1  0.93  0.61  0.39  1.0

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