data_Zr2TiCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiCo
_chemical_formula_sum   'Zr2 Ti1 Co1'
_cell_volume   70.98
_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  Zr2  1  0.56  0.56  0.17  1.0
  Zr  Zr3  1  0.0  0.0  0.13  1.0
  Ti  Ti1  1  0.0  0.0  0.12  1.0
  Co  Co0  1  0.56  0.56  0.86  1.0

data_Zr2TiCo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TiCo
_chemical_formula_sum   'Zr4 Ti2 Co2'
_cell_volume   141.95
_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  0.13  1.0
  Zr  Zr1  2  0.06  0.5  0.17  1.0
  Ti  Ti2  2  0.0  0.0  0.12  1.0
  Co  Co3  2  0.06  0.5  0.86  1.0

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