data_Zr8B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   94.22
_cell_angle_beta   94.22
_cell_angle_gamma   148.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8B
_chemical_formula_sum   'Zr8 B1'
_cell_volume   188.87
_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
  Zr  Zr1  1  0.48  0.52  0.96  1.0
  Zr  Zr2  1  0.52  0.48  0.96  1.0
  Zr  Zr3  1  0.24  0.0  0.0  1.0
  Zr  Zr4  1  0.48  0.48  0.96  1.0
  Zr  Zr5  1  0.0  0.24  0.0  1.0
  Zr  Zr6  1  0.43  0.43  0.0  1.0
  Zr  Zr7  1  0.58  0.0  0.0  1.0
  Zr  Zr8  1  0.0  0.58  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zr8B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   13.89
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   105.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr8B
_chemical_formula_sum   'Zr16 B2'
_cell_volume   377.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.21  0.79  0.0  1.0
  Zr  Zr1  4  0.38  0.62  0.0  1.0
  Zr  Zr2  4  0.46  0.02  0.96  1.0
  Zr  Zr3  2  0.07  0.5  -0.0  1.0
  Zr  Zr4  2  0.48  0.0  0.96  1.0
  B  B5  2  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Zr Zr Zr B
Zr Zr Zr Zr Zr Zr Zr Zr B 0 3 o o o 0 4 o o + 0 8 + + + 0 8 o o + 1 3 o o o 1 2 o o + 1 8 + + + 1 8 o o + 2 5 o o o 2 8 o o o 2 7 o - o 3 5 o o + 3 8 + + + 3 8 o o + 4 6 - o o 4 8 o o o 4 5 o o o 5 8 o o o 