data_CaRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   2.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu3
_chemical_formula_sum   'Ca1 Ru3'
_cell_volume   64.04
_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
  Ru  Ru1  1  0.44  0.02  0.38  1.0
  Ru  Ru2  1  0.44  0.98  0.38  1.0
  Ru  Ru3  1  0.87  0.0  0.0  1.0

data_CaRu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   109.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu3
_chemical_formula_sum   'Ca1 Ru3'
_cell_volume   64.04
_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
  Ru  Ru1  1  0.0  0.87  0.0  1.0
  Ru  Ru2  1  0.38  0.44  0.02  1.0
  Ru  Ru3  1  0.38  0.44  0.98  1.0

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