data_ZrTi2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   140.38
_cell_angle_beta   140.38
_cell_angle_gamma   57.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Co
_chemical_formula_sum   'Zr1 Ti2 Co1'
_cell_volume   65.94
_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
  Zr  Zr3  1  0.0  0.0  0.8  1.0
  Ti  Ti1  1  0.85  0.0  0.4  1.0
  Ti  Ti2  1  0.0  0.85  0.4  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0

data_ZrTi2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   118.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTi2Co
_chemical_formula_sum   'Zr2 Ti4 Co2'
_cell_volume   131.88
_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
  Zr  Zr0  2  0.0  0.0  0.2  1.0
  Ti  Ti1  4  0.43  0.43  0.45  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0

Zr Ti Ti Co
Zr Ti Ti Co 0 3 o o + 1 2 + - o 