data_TlCo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCo2Pd
_chemical_formula_sum   'Tl1 Co2 Pd1'
_cell_volume   60.04
_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
  Tl  Tl3  1  0.95  0.95  0.0  1.0
  Co  Co0  1  0.95  0.0  0.97  1.0
  Co  Co1  1  0.0  0.95  0.97  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_TlCo2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCo2Pd
_chemical_formula_sum   'Tl2 Co4 Pd2'
_cell_volume   120.08
_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
  Tl  Tl0  2  0.45  0.5  0.0  1.0
  Co  Co1  4  0.48  0.48  0.97  1.0
  Pd  Pd2  2  0.0  0.0  0.0  1.0

Tl Co Co Pd
Tl Co Co Pd 0 2 + o - 0 1 o + - 0 3 + + o 1 2 + - o 1 3 + o + 2 3 o + + 