data_Na2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   48.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AsPd
_chemical_formula_sum   'Na2 As1 Pd1'
_cell_volume   99.12
_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
  Na  Na1  1  0.14  0.0  0.04  1.0
  Na  Na2  1  0.0  0.0  0.01  1.0
  As  As0  1  0.0  0.0  0.03  1.0
  Pd  Pd3  1  0.14  0.0  0.05  1.0

data_Na2AsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.59
_cell_length_c   5.54
_cell_angle_alpha   114.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AsPd
_chemical_formula_sum   'Na2 As1 Pd1'
_cell_volume   99.12
_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
  Na  Na0  1  0.0  0.01  0.01  1.0
  Na  Na1  1  0.86  0.04  0.04  1.0
  As  As2  1  0.0  0.03  0.03  1.0
  Pd  Pd3  1  0.86  0.05  0.05  1.0

Na Na As Pd
Na Na As Pd 0 3 o o o 1 2 o o o 