data_GaPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPdSe2
_chemical_formula_sum   'Ga1 Pd1 Se2'
_cell_volume   87.13
_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
  Ga  Ga0  1  0.0  0.0  0.32  1.0
  Pd  Pd1  1  0.8  0.0  0.5  1.0
  Se  Se2  1  0.0  0.0  0.66  1.0
  Se  Se3  1  0.8  0.0  1.0  1.0

data_GaPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPdSe2
_chemical_formula_sum   'Ga1 Pd1 Se2'
_cell_volume   87.13
_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
  Ga  Ga0  1  0.0  0.0  0.32  1.0
  Pd  Pd1  1  0.8  0.0  0.5  1.0
  Se  Se2  1  0.0  0.0  0.66  1.0
  Se  Se3  1  0.8  0.0  1.0  1.0

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