data_Ca5Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   9.56
_cell_length_c   9.56
_cell_angle_alpha   23.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Ru
_chemical_formula_sum   'Ca5 Ru1'
_cell_volume   200.23
_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  0.56  1.0
  Ca  Ca1  1  0.0  0.0  0.43  1.0
  Ca  Ca2  1  0.0  0.0  0.57  1.0
  Ca  Ca3  1  0.8  0.0  0.52  1.0
  Ca  Ca4  1  0.8  0.0  0.93  1.0
  Ru  Ru5  1  0.8  0.0  0.67  1.0

data_Ca5Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   5.59
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   101.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Ru
_chemical_formula_sum   'Ca5 Ru1'
_cell_volume   200.23
_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  0.07  0.8  0.07  1.0
  Ca  Ca1  1  0.43  0.0  0.43  1.0
  Ca  Ca2  1  0.44  0.0  0.44  1.0
  Ca  Ca3  1  0.48  0.8  0.48  1.0
  Ca  Ca4  1  0.57  0.0  0.57  1.0
  Ru  Ru5  1  0.33  0.8  0.33  1.0

Ca Ca Ca Ca Ca Ru
Ca Ca Ca Ca Ca Ru 0 2 o o o 0 1 o o o 0 3 - o o 0 5 - o o 1 3 - o o 1 2 o o o 2 3 - o o 2 5 - o o 3 5 o o o 4 5 o o o 