data_LaMgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   125.04
_cell_angle_beta   125.04
_cell_angle_gamma   81.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgIr2
_chemical_formula_sum   'La1 Mg1 Ir2'
_cell_volume   77.43
_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  La2  1  0.0  0.0  0.74  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.28  0.0  0.87  1.0
  Ir  Ir1  1  0.0  0.28  0.87  1.0

data_LaMgIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   130.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaMgIr2
_chemical_formula_sum   'La2 Mg2 Ir4'
_cell_volume   154.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.74  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  4  0.36  0.36  0.59  1.0

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