data_Zr3B5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3B5
_chemical_formula_sum   'Zr6 B10'
_cell_volume   207.91
_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  Zr10  1  0.66  0.33  0.61  1.0
  Zr  Zr11  1  0.81  0.79  0.2  1.0
  Zr  Zr12  1  0.19  0.79  0.61  1.0
  Zr  Zr13  1  0.69  0.0  0.61  1.0
  Zr  Zr14  1  0.37  0.0  0.2  1.0
  Zr  Zr15  1  0.34  0.33  0.2  1.0
  B  B0  1  0.53  0.04  0.41  1.0
  B  B1  1  0.0  0.08  0.0  1.0
  B  B2  1  0.0  0.08  0.41  1.0
  B  B3  1  0.53  0.04  0.0  1.0
  B  B4  1  0.96  0.27  0.61  1.0
  B  B5  1  0.51  0.85  0.2  1.0
  B  B6  1  0.49  0.85  0.61  1.0
  B  B7  1  0.08  0.0  0.61  1.0
  B  B8  1  0.98  0.0  0.2  1.0
  B  B9  1  0.04  0.27  0.2  1.0

data_Zr3B5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3B5
_chemical_formula_sum   'Zr6 B10'
_cell_volume   207.91
_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  Zr0  1  0.2  0.34  0.33  1.0
  Zr  Zr1  1  0.2  0.37  0.0  1.0
  Zr  Zr2  1  0.2  0.81  0.79  1.0
  Zr  Zr3  1  0.61  0.19  0.79  1.0
  Zr  Zr4  1  0.61  0.66  0.33  1.0
  Zr  Zr5  1  0.61  0.69  0.0  1.0
  B  B6  1  -0.0  0.0  0.08  1.0
  B  B7  1  -0.0  0.53  0.04  1.0
  B  B8  1  0.2  0.04  0.27  1.0
  B  B9  1  0.2  0.51  0.85  1.0
  B  B10  1  0.2  0.98  0.0  1.0
  B  B11  1  0.41  0.0  0.08  1.0
  B  B12  1  0.41  0.53  0.04  1.0
  B  B13  1  0.61  0.08  0.0  1.0
  B  B14  1  0.61  0.49  0.85  1.0
  B  B15  1  0.61  0.96  0.27  1.0

Zr Zr Zr Zr Zr Zr B B B B B B B B B B