data_TiAsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsPd
_chemical_formula_sum   'Ti3 As3 Pd3'
_cell_volume   142.39
_cell_formula_units_Z   3
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
  Ti  Ti6  1  0.92  0.0  0.0  1.0
  Ti  Ti7  1  0.33  0.31  0.0  1.0
  Ti  Ti8  1  0.04  0.39  0.0  1.0
  As  As0  1  0.29  0.9  0.9  1.0
  As  As1  1  0.0  0.8  0.9  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.73  0.0  0.9  1.0
  Pd  Pd4  1  0.14  0.5  0.9  1.0
  Pd  Pd5  1  0.43  0.2  0.9  1.0

data_TiAsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsPd
_chemical_formula_sum   'Ti3 As3 Pd3'
_cell_volume   142.39
_cell_formula_units_Z   3
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
  Ti  Ti0  1  -0.0  0.33  0.31  1.0
  Ti  Ti1  1  -0.0  0.04  0.39  1.0
  Ti  Ti2  1  -0.0  0.92  0.0  1.0
  As  As3  1  0.0  0.0  0.0  1.0
  As  As4  1  0.9  0.0  0.8  1.0
  As  As5  1  0.9  0.29  0.9  1.0
  Pd  Pd6  1  0.9  0.14  0.5  1.0
  Pd  Pd7  1  0.9  0.43  0.2  1.0
  Pd  Pd8  1  0.9  0.73  0.0  1.0

Ti Ti Ti As As As Pd Pd Pd
Ti Ti Ti As As As Pd Pd Pd 0 5 + o o 0 4 + - - 0 6 o o - 1 8 o o - 2 7 o o - 3 4 o o o 3 8 o + o 4 5 o + + 