data_ZrB8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   97.73
_cell_angle_beta   97.73
_cell_angle_gamma   136.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrB8
_chemical_formula_sum   'Zr1 B8'
_cell_volume   76.76
_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  Zr8  1  0.0  0.0  0.0  1.0
  B  B0  1  0.6  0.4  0.81  1.0
  B  B1  1  0.4  0.6  0.81  1.0
  B  B2  1  0.41  0.0  0.0  1.0
  B  B3  1  0.6  0.6  0.81  1.0
  B  B4  1  0.0  0.41  0.0  1.0
  B  B5  1  0.65  0.65  0.0  1.0
  B  B6  1  0.09  0.0  0.0  1.0
  B  B7  1  0.0  0.09  0.0  1.0

data_ZrB8
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.63
_cell_length_b   9.2
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   111.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrB8
_chemical_formula_sum   'Zr2 B16'
_cell_volume   153.52
_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  2  0.0  0.0  0.0  1.0
  B  B1  4  0.29  0.29  0.0  1.0
  B  B2  4  0.31  0.1  0.81  1.0
  B  B3  4  0.45  0.45  0.0  1.0
  B  B4  2  0.21  0.0  0.81  1.0
  B  B5  2  0.35  0.0  0.0  1.0

Zr B B B B B B B B