data_ScPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.4
_cell_angle_alpha   101.65
_cell_angle_beta   101.65
_cell_angle_gamma   40.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPd2Se
_chemical_formula_sum   'Sc1 Pd2 Se1'
_cell_volume   69.81
_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  Sc2  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.72  0.0  0.05  1.0
  Pd  Pd1  1  0.68  0.0  0.25  1.0
  Se  Se3  1  0.2  0.0  0.15  1.0

data_ScPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.4
_cell_length_c   4.98
_cell_angle_alpha   101.65
_cell_angle_beta   110.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPd2Se
_chemical_formula_sum   'Sc1 Pd2 Se1'
_cell_volume   69.81
_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  Sc0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.05  0.72  1.0
  Pd  Pd2  1  0.0  0.25  0.68  1.0
  Se  Se3  1  0.0  0.15  0.2  1.0

Sc Pd Pd Se