data_CaRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu3
_chemical_formula_sum   'Ca4 Ru12'
_cell_volume   263.96
_cell_formula_units_Z   4
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  0.53  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.9  0.67  0.8  1.0
  Ca  Ca3  1  0.0  0.35  0.27  1.0
  Ru  Ru4  1  0.55  0.51  0.53  1.0
  Ru  Ru5  1  0.55  0.51  0.0  1.0
  Ru  Ru6  1  0.45  0.51  0.53  1.0
  Ru  Ru7  1  0.9  0.0  0.53  1.0
  Ru  Ru8  1  0.9  0.0  0.0  1.0
  Ru  Ru9  1  0.45  0.51  0.0  1.0
  Ru  Ru10  1  0.34  0.12  0.8  1.0
  Ru  Ru11  1  0.56  0.9  0.27  1.0
  Ru  Ru12  1  0.66  0.12  0.8  1.0
  Ru  Ru13  1  0.0  0.8  0.8  1.0
  Ru  Ru14  1  0.9  0.22  0.27  1.0
  Ru  Ru15  1  0.24  0.9  0.27  1.0

data_CaRu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu3
_chemical_formula_sum   'Ca4 Ru12'
_cell_volume   263.96
_cell_formula_units_Z   4
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  0.35  0.27  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.53  1.0
  Ca  Ca3  1  0.9  0.67  0.8  1.0
  Ru  Ru4  1  -0.0  0.8  0.8  1.0
  Ru  Ru5  1  0.24  0.9  0.27  1.0
  Ru  Ru6  1  0.34  0.12  0.8  1.0
  Ru  Ru7  1  0.45  0.51  -0.0  1.0
  Ru  Ru8  1  0.45  0.51  0.53  1.0
  Ru  Ru9  1  0.55  0.51  -0.0  1.0
  Ru  Ru10  1  0.55  0.51  0.53  1.0
  Ru  Ru11  1  0.56  0.9  0.27  1.0
  Ru  Ru12  1  0.66  0.12  0.8  1.0
  Ru  Ru13  1  0.9  0.0  -0.0  1.0
  Ru  Ru14  1  0.9  0.0  0.53  1.0
  Ru  Ru15  1  0.9  0.22  0.27  1.0

Ca Ca Ca Ca Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru
Ca Ca Ca Ca Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru 0 7 - o o 1 8 - o o 2 13 + o o 3 14 - o o 4 6 o o o 5 9 o o o 10 13 o - o 10 12 o o o 11 15 o o o 11 14 o + o 