data_ZrPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.45
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   103.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPdSe2
_chemical_formula_sum   'Zr1 Pd1 Se2'
_cell_volume   78.13
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.24  0.0  0.27  1.0
  Se  Se1  1  0.08  0.72  0.02  1.0
  Se  Se2  1  0.86  0.72  0.53  1.0

data_ZrPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.46
_cell_length_c   6.72
_cell_angle_alpha   103.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPdSe2
_chemical_formula_sum   'Zr1 Pd1 Se2'
_cell_volume   78.13
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.76  0.73  1.0
  Se  Se2  1  0.28  0.14  0.47  1.0
  Se  Se3  1  0.28  0.92  0.98  1.0

Zr Pd Se Se