data_VAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VAs2Pd
_chemical_formula_sum   'V1 As2 Pd1'
_cell_volume   64.4
_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
  V  V3  1  0.0  0.0  0.18  1.0
  As  As0  1  0.75  0.75  0.93  1.0
  As  As1  1  0.0  0.0  0.62  1.0
  Pd  Pd2  1  0.75  0.75  0.37  1.0

data_VAs2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VAs2Pd
_chemical_formula_sum   'V2 As4 Pd2'
_cell_volume   128.81
_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
  V  V0  2  0.0  0.0  0.18  1.0
  As  As1  2  0.0  0.0  0.62  1.0
  As  As2  2  0.25  0.5  0.93  1.0
  Pd  Pd3  2  0.25  0.5  0.37  1.0

V As As Pd
V As As Pd 0 1 - - - 0 3 - - o 1 2 + + o 2 3 - - o 