data_MgBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   136.31
_cell_angle_beta   136.31
_cell_angle_gamma   63.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBIr2
_chemical_formula_sum   'Mg1 B1 Ir2'
_cell_volume   51.82
_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  0.0  0.78  0.04  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.78  0.0  0.04  1.0
  Ir  Ir2  1  0.0  0.0  0.08  1.0

data_MgBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   4.79
_cell_angle_alpha   111.84
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBIr2
_chemical_formula_sum   'Mg1 B1 Ir2'
_cell_volume   51.82
_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  0.75  0.78  0.75  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.92  0.0  0.92  1.0
  Ir  Ir3  1  0.96  0.0  0.75  1.0

Mg B Ir Ir