data_GaPdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.34
_cell_length_c   3.03
_cell_angle_alpha   79.86
_cell_angle_beta   72.92
_cell_angle_gamma   27.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPdSe
_chemical_formula_sum   'Ga1 Pd1 Se1'
_cell_volume   53.73
_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  0.84  0.41  0.15  1.0
  Pd  Pd1  1  0.84  0.41  0.93  1.0
  Se  Se2  1  0.84  0.41  0.05  1.0

data_GaPdSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.68
_cell_length_b   12.13
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   127.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaPdSe
_chemical_formula_sum   'Ga2 Pd2 Se2'
_cell_volume   107.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -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
  Ga  Ga0  2  0.34  0.5  0.99  1.0
  Pd  Pd1  2  0.34  0.5  0.76  1.0
  Se  Se2  2  0.34  0.5  0.89  1.0

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