data_CaPRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   29.23
_cell_angle_beta   29.23
_cell_angle_gamma   29.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPRu2
_chemical_formula_sum   'Ca1 P1 Ru2'
_cell_volume   77.89
_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  0.29  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.9  1.0
  Ru  Ru3  1  0.0  0.0  0.69  1.0

data_CaPRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.27
_cell_length_b   3.62
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   106.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaPRu2
_chemical_formula_sum   'Ca2 P2 Ru4'
_cell_volume   155.77
_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  0.71  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.0  0.0  0.1  1.0
  Ru  Ru3  2  0.0  0.0  0.31  1.0

Ca P Ru Ru