data_ZrBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08
_cell_length_b   7.99
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe
_chemical_formula_sum   'Zr12 Be12'
_cell_volume   387.18
_cell_formula_units_Z   12
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  Zr12  1  1.0  0.74  0.33  1.0
  Zr  Zr13  1  0.08  0.25  0.0  1.0
  Zr  Zr14  1  0.08  0.73  0.33  1.0
  Zr  Zr15  1  1.0  0.26  0.0  1.0
  Zr  Zr16  1  0.37  0.91  0.33  1.0
  Zr  Zr17  1  0.7  0.08  0.0  1.0
  Zr  Zr18  1  0.7  0.91  0.33  1.0
  Zr  Zr19  1  0.37  0.08  0.0  1.0
  Zr  Zr20  1  0.5  0.99  0.0  1.0
  Zr  Zr21  1  0.58  1.0  0.67  1.0
  Zr  Zr22  1  0.58  1.0  0.0  1.0
  Zr  Zr23  1  0.5  0.99  0.67  1.0
  Be  Be0  1  0.93  0.04  0.33  1.0
  Be  Be1  1  0.15  0.95  0.0  1.0
  Be  Be2  1  0.15  0.04  0.33  1.0
  Be  Be3  1  0.93  0.96  0.0  1.0
  Be  Be4  1  0.37  0.41  0.33  1.0
  Be  Be5  1  0.71  0.58  0.0  1.0
  Be  Be6  1  0.71  0.41  0.33  1.0
  Be  Be7  1  0.37  0.58  0.0  1.0
  Be  Be8  1  0.61  0.99  0.0  1.0
  Be  Be9  1  0.47  1.0  0.67  1.0
  Be  Be10  1  0.47  1.0  0.0  1.0
  Be  Be11  1  0.61  0.99  0.67  1.0

data_ZrBe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.34
_cell_length_b   9.08
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrBe
_chemical_formula_sum   'Zr12 Be12'
_cell_volume   387.18
_cell_formula_units_Z   12
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  0.46  0.01  1.0
  Zr  Zr1  2  0.33  0.46  0.0  1.0
  Zr  Zr2  2  0.67  0.04  0.26  1.0
  Zr  Zr3  2  0.67  0.34  0.09  1.0
  Zr  Zr4  2  1.0  0.04  0.75  1.0
  Zr  Zr5  2  1.0  0.34  0.92  1.0
  Be  Be6  2  -0.0  0.43  0.01  1.0
  Be  Be7  2  0.33  0.43  0.0  1.0
  Be  Be8  2  0.67  0.11  0.96  1.0
  Be  Be9  2  0.67  0.33  0.59  1.0
  Be  Be10  2  1.0  0.11  0.05  1.0
  Be  Be11  2  1.0  0.33  0.42  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Be Be Be Be Be Be Be Be Be Be Be Be