data_MnAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   2.69
_cell_angle_alpha   103.73
_cell_angle_beta   103.73
_cell_angle_gamma   112.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlB2
_chemical_formula_sum   'Mn1 Al1 B2'
_cell_volume   40.75
_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  0.36  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.18  0.78  0.0  1.0
  B  B2  1  0.18  0.22  0.0  1.0

data_MnAlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.27
_cell_length_c   4.27
_cell_angle_alpha   112.97
_cell_angle_beta   103.73
_cell_angle_gamma   103.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlB2
_chemical_formula_sum   'Mn1 Al1 B2'
_cell_volume   40.75
_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  0.36  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.18  0.22  1.0
  B  B3  1  0.0  0.18  0.78  1.0

Mn Al B B
Mn Al B B 0 2 o - o 1 3 o o o 