data_ZrBe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   3.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe5
_chemical_formula_sum   'Zr1 Be5'
_cell_volume   62.52
_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  Zr5  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.28  0.32  0.0  1.0
  Be  Be1  1  0.0  0.64  0.0  1.0
  Be  Be2  1  0.86  0.98  0.73  1.0
  Be  Be3  1  0.14  0.98  0.73  1.0
  Be  Be4  1  0.28  0.0  0.73  1.0

data_ZrBe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe5
_chemical_formula_sum   'Zr1 Be5'
_cell_volume   62.52
_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  Zr0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  -0.0  0.28  0.32  1.0
  Be  Be2  1  -0.0  0.0  0.64  1.0
  Be  Be3  1  0.73  0.14  0.98  1.0
  Be  Be4  1  0.73  0.28  0.0  1.0
  Be  Be5  1  0.73  0.86  0.98  1.0

Zr Be Be Be Be Be