data_CaCr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.18
_cell_angle_alpha   103.07
_cell_angle_beta   103.07
_cell_angle_gamma   35.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Ru
_chemical_formula_sum   'Ca1 Cr2 Ru1'
_cell_volume   71.23
_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  0.25  0.0  0.15  1.0
  Cr  Cr2  1  0.9  0.0  0.88  1.0
  Ru  Ru3  1  0.08  0.0  0.52  1.0

data_CaCr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.93
_cell_length_c   5.18
_cell_angle_alpha   103.07
_cell_angle_beta   90.0
_cell_angle_gamma   107.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Ru
_chemical_formula_sum   'Ca1 Cr2 Ru1'
_cell_volume   71.23
_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  0.1  0.12  1.0
  Cr  Cr2  1  0.0  0.75  0.85  1.0
  Ru  Ru3  1  0.0  0.92  0.48  1.0

Ca Cr Cr Ru
Ca Cr Cr Ru 0 2 - o - 0 1 o o o 0 3 o o o 0 3 o o - 1 3 o o o 2 3 + o o 