data_HfMnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnB2
_chemical_formula_sum   'Hf1 Mn1 B2'
_cell_volume   42.57
_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
  Hf  Hf2  1  0.0  0.0  0.71  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.87  0.0  0.97  1.0
  B  B1  1  0.87  0.0  0.45  1.0

data_HfMnB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnB2
_chemical_formula_sum   'Hf1 Mn1 B2'
_cell_volume   42.57
_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
  Hf  Hf0  1  0.0  0.0  0.71  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.87  0.0  0.45  1.0
  B  B3  1  0.87  0.0  0.97  1.0

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