data_Ca2RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuAu
_chemical_formula_sum   'Ca2 Ru1 Au1'
_cell_volume   87.24
_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  0.68  0.86  0.75  1.0
  Ca  Ca2  1  0.68  0.14  0.75  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.35  0.0  0.0  1.0

data_Ca2RuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   95.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuAu
_chemical_formula_sum   'Ca2 Ru1 Au1'
_cell_volume   87.24
_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  0.75  0.68  0.14  1.0
  Ca  Ca1  1  0.75  0.68  0.86  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  -0.0  0.35  0.0  1.0

Ca Ca Ru Au