data_ZrBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe2
_chemical_formula_sum   'Zr4 Be8'
_cell_volume   192.85
_cell_formula_units_Z   4
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  0.89  0.0  0.89  1.0
  Zr  Zr9  1  0.0  0.89  0.89  1.0
  Zr  Zr10  1  0.0  0.0  0.0  1.0
  Zr  Zr11  1  0.89  0.89  0.0  1.0
  Be  Be0  1  0.57  0.45  0.21  1.0
  Be  Be1  1  0.21  0.32  0.57  1.0
  Be  Be2  1  0.45  0.21  0.57  1.0
  Be  Be3  1  0.32  0.57  0.21  1.0
  Be  Be4  1  0.21  0.57  0.45  1.0
  Be  Be5  1  0.57  0.21  0.32  1.0
  Be  Be6  1  0.32  0.32  0.32  1.0
  Be  Be7  1  0.45  0.45  0.45  1.0

data_ZrBe2
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.17
_cell_length_b   8.17
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ZrBe2
_chemical_formula_sum   'Zr12 Be24'
_cell_volume   578.55
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.07  0.04  0.93  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Be  Be2  9  0.04  0.84  0.41  1.0
  Be  Be3  9  0.18  0.47  0.03  1.0
  Be  Be4  3  0.0  0.0  0.32  1.0
  Be  Be5  3  0.0  0.0  0.45  1.0

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