data_ZrBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe
_chemical_formula_sum   'Zr2 Be2'
_cell_volume   65.33
_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  Zr2  1  0.15  0.24  0.05  1.0
  Zr  Zr3  1  0.0  0.49  0.02  1.0
  Be  Be0  1  0.0  0.0  0.03  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0

data_ZrBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe
_chemical_formula_sum   'Zr2 Be2'
_cell_volume   65.33
_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  0.02  0.0  0.49  1.0
  Zr  Zr1  1  0.05  0.15  0.24  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Be  Be3  1  0.03  0.0  0.0  1.0

Zr Zr Be Be
Zr Zr Be Be 0 3 o o o 0 2 o o o 0 1 o o o 2 3 o o o 