data_Ti2AsPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   139.7
_cell_angle_beta   139.7
_cell_angle_gamma   58.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AsPd2
_chemical_formula_sum   'Ti2 As1 Pd2'
_cell_volume   94.18
_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
  Ti  Ti3  1  0.0  0.1  0.66  1.0
  Ti  Ti4  1  0.1  0.0  0.66  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.59  1.0
  Pd  Pd2  1  0.0  0.0  0.07  1.0

data_Ti2AsPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   119.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2AsPd2
_chemical_formula_sum   'Ti4 As2 Pd4'
_cell_volume   188.37
_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
  Ti  Ti0  4  0.11  0.45  0.56  1.0
  As  As1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.07  0.0  0.07  1.0
  Pd  Pd3  2  0.09  0.5  0.59  1.0

Ti Ti As Pd Pd
Ti Ti As Pd Pd 0 3 o o o 1 3 o o o 2 4 o o o 