data_SrPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   4.23
_cell_angle_alpha   111.4
_cell_angle_beta   111.4
_cell_angle_gamma   115.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPd2Se
_chemical_formula_sum   'Sr1 Pd2 Se1'
_cell_volume   87.71
_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
  Sr  Sr3  1  0.99  0.0  0.0  1.0
  Pd  Pd0  1  0.04  0.61  0.54  1.0
  Pd  Pd1  1  0.04  0.39  0.54  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_SrPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.35
_cell_length_c   5.64
_cell_angle_alpha   112.06
_cell_angle_beta   111.4
_cell_angle_gamma   91.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPd2Se
_chemical_formula_sum   'Sr1 Pd2 Se1'
_cell_volume   87.71
_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
  Sr  Sr0  1  0.0  0.0  0.99  1.0
  Pd  Pd1  1  0.15  0.61  0.65  1.0
  Pd  Pd2  1  0.92  0.39  0.43  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sr Pd Pd Se
Sr Pd Pd Se 0 3 + o o 1 2 o o o 