data_BeCr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   141.7
_cell_angle_beta   135.94
_cell_angle_gamma   59.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCr2Au
_chemical_formula_sum   'Be1 Cr2 Au1'
_cell_volume   49.02
_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  Be1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.59  0.0  0.06  1.0
  Cr  Cr3  1  0.0  0.82  0.15  1.0
  Au  Au0  1  0.0  0.0  0.21  1.0

data_BeCr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.65
_cell_length_c   4.86
_cell_angle_alpha   112.03
_cell_angle_beta   109.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCr2Au
_chemical_formula_sum   'Be1 Cr2 Au1'
_cell_volume   49.02
_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  0.53  0.94  0.53  1.0
  Cr  Cr2  1  0.85  0.67  0.67  1.0
  Au  Au3  1  0.79  0.79  0.79  1.0

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