data_CaCoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   149.85
_cell_angle_beta   129.73
_cell_angle_gamma   59.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoRu2
_chemical_formula_sum   'Ca1 Co1 Ru2'
_cell_volume   63.17
_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  0.8  1.0
  Co  Co1  1  0.0  0.33  0.64  1.0
  Ru  Ru2  1  0.0  0.0  0.47  1.0
  Ru  Ru3  1  0.43  0.0  0.11  1.0

data_CaCoRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.66
_cell_length_c   5.48
_cell_angle_alpha   115.14
_cell_angle_beta   105.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoRu2
_chemical_formula_sum   'Ca1 Co1 Ru2'
_cell_volume   63.17
_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  0.2  0.2  0.2  1.0
  Co  Co1  1  0.36  0.69  0.69  1.0
  Ru  Ru2  1  0.31  0.89  0.31  1.0
  Ru  Ru3  1  0.53  0.53  0.53  1.0

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