data_Zn3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3B
_chemical_formula_sum   'Zn6 B2'
_cell_volume   108.69
_cell_formula_units_Z   2
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
  Zn  Zn2  1  0.27  0.74  0.67  1.0
  Zn  Zn3  1  0.27  0.26  0.89  1.0
  Zn  Zn4  1  0.53  0.31  0.67  1.0
  Zn  Zn5  1  0.0  0.69  0.89  1.0
  Zn  Zn6  1  0.53  0.69  0.89  1.0
  Zn  Zn7  1  0.0  0.31  0.67  1.0
  B  B0  1  0.27  0.78  0.67  1.0
  B  B1  1  0.27  0.22  0.89  1.0

data_Zn3B
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.56
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   110.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zn3B
_chemical_formula_sum   'Zn6 B2'
_cell_volume   108.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Zn  Zn0  2  0.39  0.0  0.74  1.0
  Zn  Zn1  2  0.39  0.27  0.31  1.0
  Zn  Zn2  2  0.39  0.73  0.31  1.0
  B  B3  2  0.39  0.0  0.78  1.0

Zn Zn Zn Zn Zn Zn B B