data_ZrBe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   39.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe2Au
_chemical_formula_sum   'Zr1 Be2 Au1'
_cell_volume   57.01
_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  Zr3  1  0.0  0.0  0.84  1.0
  Be  Be1  1  0.0  0.0  0.44  1.0
  Be  Be2  1  0.89  0.0  0.56  1.0
  Au  Au0  1  0.89  0.0  0.13  1.0

data_ZrBe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.78
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   109.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe2Au
_chemical_formula_sum   'Zr1 Be2 Au1'
_cell_volume   57.01
_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  0.16  0.0  0.16  1.0
  Be  Be1  1  0.44  0.89  0.44  1.0
  Be  Be2  1  0.56  0.0  0.56  1.0
  Au  Au3  1  0.87  0.89  0.87  1.0

Zr Be Be Au
Zr Be Be Au 0 2 - o o 0 3 - o + 1 2 - o o 1 3 - o o 