data_MnBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.28
_cell_angle_alpha   116.26
_cell_angle_beta   116.26
_cell_angle_gamma   33.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBIr2
_chemical_formula_sum   'Mn1 B1 Ir2'
_cell_volume   46.63
_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
  Mn  Mn3  1  0.28  0.0  0.64  1.0
  B  B0  1  0.18  0.0  0.24  1.0
  Ir  Ir1  1  0.35  0.0  0.07  1.0
  Ir  Ir2  1  0.81  0.0  0.74  1.0

data_MnBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.28
_cell_length_c   4.73
_cell_angle_alpha   116.26
_cell_angle_beta   106.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBIr2
_chemical_formula_sum   'Mn1 B1 Ir2'
_cell_volume   46.63
_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
  Mn  Mn0  1  0.0  0.64  0.28  1.0
  B  B1  1  0.0  0.24  0.18  1.0
  Ir  Ir2  1  0.0  0.07  0.35  1.0
  Ir  Ir3  1  0.0  0.74  0.81  1.0

Mn B Ir Ir
Mn B Ir Ir 0 1 o o o 0 2 o o + 0 3 o o o 0 3 - o o 1 2 o o o 1 3 - o - 2 3 o o o 2 3 - o - 3 3 + - o 