data_TiZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   3.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnB
_chemical_formula_sum   'Ti1 Zn1 B1'
_cell_volume   36.53
_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
  Ti  Ti1  1  0.0  0.08  0.97  1.0
  Zn  Zn2  1  0.8  0.04  0.6  1.0
  B  B0  1  0.0  0.0  0.91  1.0

data_TiZnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.61
_cell_length_c   3.61
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnB
_chemical_formula_sum   'Ti1 Zn1 B1'
_cell_volume   36.53
_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
  Ti  Ti0  1  0.97  -0.0  0.08  1.0
  Zn  Zn1  1  0.6  0.8  0.04  1.0
  B  B2  1  0.91  0.0  0.0  1.0

Ti Zn B