data_ZrBe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   124.53
_cell_angle_beta   124.53
_cell_angle_gamma   82.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe2Au
_chemical_formula_sum   'Zr1 Be2 Au1'
_cell_volume   60.65
_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  0.41  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.11  0.0  0.71  1.0
  Au  Au0  1  0.0  0.11  0.71  1.0

data_ZrBe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   4.53
_cell_angle_alpha   117.74
_cell_angle_beta   117.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe2Au
_chemical_formula_sum   'Zr1 Be2 Au1'
_cell_volume   60.65
_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  0.41  0.41  0.41  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.71  0.6  0.6  1.0
  Au  Au3  1  0.6  0.71  0.6  1.0

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