data_CrPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.57
_cell_angle_alpha   99.53
_cell_angle_beta   99.53
_cell_angle_gamma   43.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPdSe2
_chemical_formula_sum   'Cr1 Pd1 Se2'
_cell_volume   67.25
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.42  0.0  0.74  1.0
  Se  Se2  1  0.35  0.0  0.19  1.0
  Se  Se3  1  0.49  0.0  0.29  1.0

data_CrPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.22
_cell_length_c   5.57
_cell_angle_alpha   99.53
_cell_angle_beta   90.0
_cell_angle_gamma   111.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPdSe2
_chemical_formula_sum   'Cr1 Pd1 Se2'
_cell_volume   67.25
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.58  0.26  1.0
  Se  Se2  1  0.0  0.51  0.71  1.0
  Se  Se3  1  0.0  0.65  0.81  1.0

Cr Pd Se Se
Cr Pd Se Se 0 2 o o o 0 1 o o - 0 1 - o - 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 2 3 o o o 