data_BeCrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   133.12
_cell_angle_beta   133.12
_cell_angle_gamma   68.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrAu2
_chemical_formula_sum   'Be1 Cr1 Au2'
_cell_volume   61.33
_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
  Be  Be2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.95  0.0  0.02  1.0
  Au  Au0  1  0.0  0.0  0.05  1.0
  Au  Au1  1  0.0  0.95  0.02  1.0

data_BeCrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   4.89
_cell_angle_alpha   113.44
_cell_angle_beta   113.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrAu2
_chemical_formula_sum   'Be1 Cr1 Au2'
_cell_volume   61.33
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.98  0.0  0.92  1.0
  Au  Au2  1  0.92  0.95  0.92  1.0
  Au  Au3  1  0.95  0.0  0.95  1.0

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