data_ScP2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   38.39
_cell_angle_beta   38.39
_cell_angle_gamma   38.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScP2Ru
_chemical_formula_sum   'Sc1 P2 Ru1'
_cell_volume   64.15
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  P  P0  1  0.0  0.0  0.74  1.0
  P  P1  1  0.0  0.0  0.08  1.0
  Ru  Ru2  1  0.0  0.0  0.91  1.0

data_ScP2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.49
_cell_length_b   3.75
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   112.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScP2Ru
_chemical_formula_sum   'Sc2 P4 Ru2'
_cell_volume   128.31
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  P  P1  2  0.0  0.0  0.26  1.0
  P  P2  2  0.0  0.0  0.92  1.0
  Ru  Ru3  2  0.0  0.0  0.09  1.0

Sc P P Ru