data_CaBe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.64
_cell_angle_alpha   109.72
_cell_angle_beta   109.72
_cell_angle_gamma   59.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Au
_chemical_formula_sum   'Ca1 Be2 Au1'
_cell_volume   73.9
_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
  Ca  Ca3  1  0.38  0.0  0.53  1.0
  Be  Be1  1  0.01  0.0  0.05  1.0
  Be  Be2  1  0.15  0.0  0.94  1.0
  Au  Au0  1  0.7  0.0  0.28  1.0

data_CaBe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.64
_cell_angle_alpha   109.72
_cell_angle_beta   90.0
_cell_angle_gamma   119.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Au
_chemical_formula_sum   'Ca1 Be2 Au1'
_cell_volume   73.9
_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
  Ca  Ca0  1  0.0  0.62  0.47  1.0
  Be  Be1  1  0.0  0.85  0.06  1.0
  Be  Be2  1  0.0  0.99  0.95  1.0
  Au  Au3  1  0.0  0.3  0.72  1.0

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