data_CrRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   100.12
_cell_angle_beta   100.12
_cell_angle_gamma   33.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRu3
_chemical_formula_sum   'Cr1 Ru3'
_cell_volume   53.95
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.6  0.0  0.43  1.0
  Ru  Ru2  1  1.0  0.0  0.27  1.0
  Ru  Ru3  1  0.4  0.0  0.1  1.0

data_CrRu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   100.12
_cell_angle_beta   106.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRu3
_chemical_formula_sum   'Cr1 Ru3'
_cell_volume   53.95
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.1  0.4  1.0
  Ru  Ru2  1  0.0  0.27  1.0  1.0
  Ru  Ru3  1  0.0  0.43  0.6  1.0

Cr Ru Ru Ru