data_CaRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   4.88
_cell_angle_alpha   104.62
_cell_angle_beta   104.62
_cell_angle_gamma   32.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu2Au
_chemical_formula_sum   'Ca1 Ru2 Au1'
_cell_volume   72.4
_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  Ca1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.52  0.0  0.39  1.0
  Ru  Ru3  1  0.48  0.0  0.33  1.0
  Au  Au0  1  0.5  0.0  0.36  1.0

data_CaRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.88
_cell_length_c   5.36
_cell_angle_alpha   104.62
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu2Au
_chemical_formula_sum   'Ca1 Ru2 Au1'
_cell_volume   72.4
_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  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.33  0.48  1.0
  Ru  Ru2  1  0.0  0.39  0.52  1.0
  Au  Au3  1  0.0  0.36  0.5  1.0

Ca Ru Ru Au