data_P2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51
_cell_length_b   8.51
_cell_length_c   8.51
_cell_angle_alpha   21.84
_cell_angle_beta   21.84
_cell_angle_gamma   21.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2RuSe
_chemical_formula_sum   'P2 Ru1 Se1'
_cell_volume   74.69
_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
  P  P0  1  0.0  0.0  0.16  1.0
  P  P1  1  0.0  0.0  0.25  1.0
  Ru  Ru2  1  0.0  0.0  0.53  1.0
  Se  Se3  1  0.0  0.0  0.33  1.0

data_P2RuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   3.22
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   102.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   P2RuSe
_chemical_formula_sum   'P4 Ru2 Se2'
_cell_volume   149.38
_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
  P  P0  2  0.0  0.0  0.75  1.0
  P  P1  2  0.0  0.0  0.84  1.0
  Ru  Ru2  2  0.0  0.0  0.47  1.0
  Se  Se3  2  0.0  0.0  0.67  1.0

P P Ru Se
P P Ru Se 0 1 o o o 1 3 o o o 2 3 o o o 