data_BeCo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   135.89
_cell_angle_beta   135.89
_cell_angle_gamma   64.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCo2Au
_chemical_formula_sum   'Be1 Co2 Au1'
_cell_volume   48.88
_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
  Co  Co2  1  0.76  0.0  0.98  1.0
  Co  Co3  1  0.0  0.76  0.98  1.0
  Au  Au0  1  0.0  0.0  0.96  1.0

data_BeCo2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   122.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCo2Au
_chemical_formula_sum   'Be2 Co4 Au2'
_cell_volume   97.77
_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
  Be  Be0  2  0.0  0.0  0.0  1.0
  Co  Co1  4  0.12  0.12  0.23  1.0
  Au  Au2  2  0.0  0.0  0.96  1.0

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