data_Mg2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08
_cell_length_b   8.08
_cell_length_c   8.08
_cell_angle_alpha   20.56
_cell_angle_beta   20.56
_cell_angle_gamma   20.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BIr
_chemical_formula_sum   'Mg2 B1 Ir1'
_cell_volume   57.04
_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  Mg2  1  0.0  0.0  0.17  1.0
  Mg  Mg3  1  0.0  0.0  0.57  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.87  1.0

data_Mg2BIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   2.89
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   101.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2BIr
_chemical_formula_sum   'Mg4 B2 Ir2'
_cell_volume   114.08
_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
  Mg  Mg0  2  -0.0  0.0  0.83  1.0
  Mg  Mg1  2  -0.0  0.0  0.43  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  -0.0  0.0  0.13  1.0

Mg Mg B Ir