data_Fe2PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2PdSe
_chemical_formula_sum   'Fe2 Pd1 Se1'
_cell_volume   57.45
_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
  Fe  Fe0  1  0.02  0.0  0.52  1.0
  Fe  Fe1  1  0.0  0.0  0.12  1.0
  Pd  Pd2  1  0.02  0.0  0.5  1.0
  Se  Se3  1  0.0  0.0  0.35  1.0

data_Fe2PdSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.3
_cell_length_b   4.05
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2PdSe
_chemical_formula_sum   'Fe4 Pd2 Se2'
_cell_volume   114.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+23/501, -y, z'
  3  'x, -y, z'
  4  '-x+23/501, y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+327/599, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-x+327/599, 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
  Fe  Fe0  2  0.01  0.0  0.12  1.0
  Fe  Fe1  2  0.02  0.0  0.52  1.0
  Pd  Pd2  2  0.02  0.0  0.5  1.0
  Se  Se3  2  0.01  0.0  0.35  1.0

Fe Fe Pd Se
Fe Fe Pd Se 0 2 o o o 0 3 o o o 1 3 o o o 2 3 o o o 