data_CaCrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   2.75
_cell_angle_alpha   102.2
_cell_angle_beta   102.2
_cell_angle_gamma   113.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrRu2
_chemical_formula_sum   'Ca1 Cr1 Ru2'
_cell_volume   62.24
_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  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.85  0.0  0.0  1.0
  Ru  Ru2  1  0.9  0.85  0.27  1.0
  Ru  Ru3  1  0.9  0.15  0.27  1.0

data_CaCrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   113.06
_cell_angle_beta   102.2
_cell_angle_gamma   102.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrRu2
_chemical_formula_sum   'Ca1 Cr1 Ru2'
_cell_volume   62.24
_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  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.85  0.0  1.0
  Ru  Ru2  1  0.27  0.9  0.15  1.0
  Ru  Ru3  1  0.27  0.9  0.85  1.0

Ca Cr Ru Ru