data_CaSc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ru
_chemical_formula_sum   'Ca1 Sc2 Ru1'
_cell_volume   96.0
_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
  Sc  Sc2  1  0.64  0.64  0.96  1.0
  Sc  Sc3  1  0.64  0.64  0.93  1.0
  Ru  Ru1  1  0.0  0.0  0.44  1.0

data_CaSc2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSc2Ru
_chemical_formula_sum   'Ca2 Sc4 Ru2'
_cell_volume   191.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.14  0.5  0.93  1.0
  Sc  Sc2  2  0.14  0.5  0.96  1.0
  Ru  Ru3  2  0.0  0.0  0.44  1.0

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