data_MgBeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.25
_cell_angle_alpha   112.6
_cell_angle_beta   112.6
_cell_angle_gamma   38.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeAu2
_chemical_formula_sum   'Mg1 Be1 Au2'
_cell_volume   63.32
_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
  Mg  Mg3  1  0.93  0.0  0.97  1.0
  Be  Be2  1  0.1  0.0  0.2  1.0
  Au  Au0  1  0.84  0.0  0.82  1.0
  Au  Au1  1  0.89  0.0  0.72  1.0

data_MgBeAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.25
_cell_length_c   5.11
_cell_angle_alpha   112.6
_cell_angle_beta   109.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeAu2
_chemical_formula_sum   'Mg1 Be1 Au2'
_cell_volume   63.32
_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
  Mg  Mg0  1  0.0  0.97  0.93  1.0
  Be  Be1  1  0.0  0.2  0.1  1.0
  Au  Au2  1  0.0  0.72  0.89  1.0
  Au  Au3  1  0.0  0.82  0.84  1.0

Mg Be Au Au
Mg Be Au Au 0 2 o o o 0 1 + o + 2 3 o o o 