data_LaBe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   41.0
_cell_angle_beta   41.0
_cell_angle_gamma   41.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Au
_chemical_formula_sum   'La1 Be2 Au1'
_cell_volume   73.87
_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
  La  La3  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.0  0.0  0.74  1.0
  Be  Be2  1  0.0  0.0  0.04  1.0
  Au  Au0  1  0.0  0.0  0.89  1.0

data_LaBe2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.98
_cell_length_b   4.03
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   113.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaBe2Au
_chemical_formula_sum   'La2 Be4 Au2'
_cell_volume   147.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  La  La0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  0.0  0.0  0.26  1.0
  Be  Be2  2  0.0  0.0  0.96  1.0
  Au  Au3  2  0.0  0.0  0.11  1.0

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