data_CaAgRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.85
_cell_angle_alpha   97.4
_cell_angle_beta   97.4
_cell_angle_gamma   37.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAgRu2
_chemical_formula_sum   'Ca1 Ag1 Ru2'
_cell_volume   74.19
_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  0.62  0.0  0.36  1.0
  Ag  Ag0  1  0.92  0.0  0.75  1.0
  Ru  Ru2  1  0.02  0.0  0.4  1.0
  Ru  Ru3  1  0.37  0.0  0.18  1.0

data_CaAgRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.61
_cell_length_c   5.85
_cell_angle_alpha   97.4
_cell_angle_beta   90.0
_cell_angle_gamma   108.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAgRu2
_chemical_formula_sum   'Ca1 Ag1 Ru2'
_cell_volume   74.19
_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  0.38  0.64  1.0
  Ag  Ag1  1  0.0  0.08  0.25  1.0
  Ru  Ru2  1  0.0  0.63  0.82  1.0
  Ru  Ru3  1  0.0  0.98  0.6  1.0

Ca Ag Ru Ru
Ca Ag Ru Ru 0 3 o o o 0 1 o o o 0 2 + o o 1 2 + o o 2 3 o o o 