data_Zr3Be2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   5.48
_cell_length_c   8.13
_cell_angle_alpha   60.72
_cell_angle_beta   41.25
_cell_angle_gamma   78.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Be2
_chemical_formula_sum   'Zr6 Be4'
_cell_volume   178.48
_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  Zr4  1  0.22  0.99  0.42  1.0
  Zr  Zr5  1  0.12  0.33  0.42  1.0
  Zr  Zr6  1  0.55  0.66  0.86  1.0
  Zr  Zr7  1  0.45  0.32  0.86  1.0
  Zr  Zr8  1  0.67  0.66  0.26  1.0
  Zr  Zr9  1  0.33  0.33  0.96  1.0
  Be  Be0  1  0.65  0.31  0.56  1.0
  Be  Be1  1  0.69  0.0  0.56  1.0
  Be  Be2  1  0.98  0.68  0.13  1.0
  Be  Be3  1  0.36  0.64  0.13  1.0

data_Zr3Be2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   7.25
_cell_angle_alpha   101.96
_cell_angle_beta   101.96
_cell_angle_gamma   116.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Be2
_chemical_formula_sum   'Zr6 Be4'
_cell_volume   178.48
_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  0.26  0.34  0.93  1.0
  Zr  Zr1  1  0.42  0.01  0.64  1.0
  Zr  Zr2  1  0.42  0.67  0.54  1.0
  Zr  Zr3  1  0.86  0.34  0.41  1.0
  Zr  Zr4  1  0.86  0.68  0.31  1.0
  Zr  Zr5  1  0.96  0.67  0.29  1.0
  Be  Be6  1  0.13  0.32  0.11  1.0
  Be  Be7  1  0.13  0.36  0.48  1.0
  Be  Be8  1  0.56  0.69  0.21  1.0
  Be  Be9  1  0.56  1.0  0.25  1.0

Zr Zr Zr Zr Zr Zr Be Be Be Be