data_CaRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   5.34
_cell_angle_alpha   98.58
_cell_angle_beta   98.58
_cell_angle_gamma   35.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu2Au
_chemical_formula_sum   'Ca1 Ru2 Au1'
_cell_volume   71.52
_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  0.69  0.0  0.88  1.0
  Ru  Ru2  1  0.06  0.0  0.34  1.0
  Ru  Ru3  1  0.74  0.0  0.07  1.0
  Au  Au0  1  0.15  0.0  0.62  1.0

data_CaRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.86
_cell_length_c   5.34
_cell_angle_alpha   98.58
_cell_angle_beta   90.0
_cell_angle_gamma   107.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu2Au
_chemical_formula_sum   'Ca1 Ru2 Au1'
_cell_volume   71.52
_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  0.31  0.12  1.0
  Ru  Ru1  1  0.0  0.26  0.93  1.0
  Ru  Ru2  1  0.0  0.94  0.66  1.0
  Au  Au3  1  0.0  0.85  0.38  1.0

Ca Ru Ru Au