data_MoPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.43
_cell_angle_alpha   97.55
_cell_angle_beta   97.55
_cell_angle_gamma   42.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPdSe2
_chemical_formula_sum   'Mo1 Pd1 Se2'
_cell_volume   71.11
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.74  0.0  0.69  1.0
  Se  Se2  1  0.71  0.0  0.2  1.0
  Se  Se3  1  0.76  0.0  0.18  1.0

data_MoPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.42
_cell_length_c   5.43
_cell_angle_alpha   97.55
_cell_angle_beta   90.0
_cell_angle_gamma   111.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPdSe2
_chemical_formula_sum   'Mo1 Pd1 Se2'
_cell_volume   71.11
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.26  0.31  1.0
  Se  Se2  1  0.0  0.24  0.82  1.0
  Se  Se3  1  0.0  0.29  0.8  1.0

Mo Pd Se Se
Mo Pd Se Se 0 3 - o o 0 2 - o o 0 1 - o - 2 3 o o o 