data_ZrPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.76
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   96.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPd2Se
_chemical_formula_sum   'Zr1 Pd2 Se1'
_cell_volume   72.15
_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  0.71  0.0  0.73  1.0
  Pd  Pd0  1  0.44  0.88  0.07  1.0
  Pd  Pd1  1  0.5  0.88  0.39  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_ZrPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.76
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   96.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPd2Se
_chemical_formula_sum   'Zr1 Pd2 Se1'
_cell_volume   72.15
_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  0.71  0.0  0.73  1.0
  Pd  Pd1  1  0.44  0.88  0.07  1.0
  Pd  Pd2  1  0.5  0.88  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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