data_TiZn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   128.51
_cell_angle_beta   128.51
_cell_angle_gamma   75.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2B
_chemical_formula_sum   'Ti1 Zn2 B1'
_cell_volume   51.62
_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  0.92  0.0  0.75  1.0
  Zn  Zn2  1  0.0  0.0  0.49  1.0
  Zn  Zn3  1  0.0  0.92  0.75  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TiZn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   4.43
_cell_angle_alpha   115.75
_cell_angle_beta   115.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2B
_chemical_formula_sum   'Ti1 Zn2 B1'
_cell_volume   51.62
_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  0.25  0.0  0.18  1.0
  Zn  Zn1  1  0.18  0.92  0.18  1.0
  Zn  Zn2  1  0.51  0.0  0.51  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ti Zn Zn B