data_Zr2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   6.38
_cell_angle_alpha   114.84
_cell_angle_beta   114.84
_cell_angle_gamma   34.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2B
_chemical_formula_sum   'Zr4 B2'
_cell_volume   105.83
_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
  Zr  Zr2  1  0.61  0.0  0.16  1.0
  Zr  Zr3  1  0.43  0.0  0.26  1.0
  Zr  Zr4  1  0.54  0.0  0.57  1.0
  Zr  Zr5  1  0.72  0.0  0.47  1.0
  B  B0  1  0.34  0.0  0.15  1.0
  B  B1  1  0.81  0.0  0.58  1.0

data_Zr2B
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.37
_cell_length_b   5.73
_cell_length_c   6.38
_cell_angle_alpha   114.84
_cell_angle_beta   90.0
_cell_angle_gamma   107.12
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2B
_chemical_formula_sum   'Zr4 B2'
_cell_volume   105.83
_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
  Zr  Zr0  2  0.0  0.03  0.3  1.0
  Zr  Zr1  2  0.0  0.15  0.6  1.0
  B  B2  2  0.0  0.23  0.71  1.0

Zr Zr Zr Zr B B