data_BaMg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   3.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ir
_chemical_formula_sum   'Ba1 Mg2 Ir1'
_cell_volume   92.09
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.52  0.76  0.69  1.0
  Mg  Mg3  1  0.52  0.24  0.69  1.0
  Ir  Ir1  1  0.05  0.0  0.0  1.0

data_BaMg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   111.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ir
_chemical_formula_sum   'Ba1 Mg2 Ir1'
_cell_volume   92.09
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.69  0.52  0.24  1.0
  Mg  Mg2  1  0.69  0.52  0.76  1.0
  Ir  Ir3  1  0.0  0.05  0.0  1.0

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