data_Na2MgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   139.18
_cell_angle_beta   139.18
_cell_angle_gamma   59.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgIr
_chemical_formula_sum   'Na2 Mg1 Ir1'
_cell_volume   77.12
_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
  Na  Na2  1  0.98  0.0  0.47  1.0
  Na  Na3  1  0.0  0.98  0.47  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.93  1.0

data_Na2MgIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   119.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2MgIr
_chemical_formula_sum   'Na4 Mg2 Ir2'
_cell_volume   154.24
_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
  Na  Na0  4  0.48  0.01  0.49  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.43  0.5  0.93  1.0

Na Na Mg Ir
Na Na Mg Ir 0 1 + - o 2 3 o o - 