data_TaPRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPRu2
_chemical_formula_sum   'Ta1 P1 Ru2'
_cell_volume   58.03
_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
  Ta  Ta3  1  0.05  0.05  0.0  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.05  0.73  1.0
  Ru  Ru2  1  0.05  0.0  0.73  1.0

data_TaPRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaPRu2
_chemical_formula_sum   'Ta2 P2 Ru4'
_cell_volume   116.06
_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
  Ta  Ta0  2  0.05  0.0  0.0  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  4  0.03  0.03  0.73  1.0

Ta P Ru Ru
Ta P Ru Ru 0 1 o o o 2 3 o o o 