data_TiCo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Pd
_chemical_formula_sum   'Ti1 Co2 Pd1'
_cell_volume   52.21
_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  0.0  0.0  1.0
  Co  Co0  1  0.01  0.0  0.37  1.0
  Co  Co1  1  0.01  0.0  0.78  1.0
  Pd  Pd2  1  0.0  0.0  0.07  1.0

data_TiCo2Pd
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.01
_cell_length_b   4.23
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   TiCo2Pd
_chemical_formula_sum   'Ti2 Co4 Pd2'
_cell_volume   104.42
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.0  0.0  0.22  1.0
  Co  Co2  2  0.0  0.0  0.63  1.0
  Pd  Pd3  2  0.0  0.0  0.93  1.0

Ti Co Co Pd
Ti Co Co Pd 0 3 o o o 0 2 o o - 1 3 o o o 