data_MgIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   3.72
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   98.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIr2Cl
_chemical_formula_sum   'Mg1 Ir2 Cl1'
_cell_volume   77.9
_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
  Mg  Mg3  1  0.74  0.0  0.46  1.0
  Ir  Ir1  1  0.49  0.0  0.71  1.0
  Ir  Ir2  1  0.95  0.86  0.58  1.0
  Cl  Cl0  1  0.65  0.86  0.87  1.0

data_MgIr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.72
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   98.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIr2Cl
_chemical_formula_sum   'Mg1 Ir2 Cl1'
_cell_volume   77.9
_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
  Mg  Mg0  1  0.74  0.0  0.46  1.0
  Ir  Ir1  1  0.49  0.0  0.71  1.0
  Ir  Ir2  1  0.95  0.86  0.58  1.0
  Cl  Cl3  1  0.65  0.86  0.87  1.0

Mg Ir Ir Cl
Mg Ir Ir Cl 0 2 o - o 1 3 o - o 