data_YZrTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.4
_cell_length_b   10.4
_cell_length_c   10.4
_cell_angle_alpha   17.4
_cell_angle_beta   17.4
_cell_angle_gamma   17.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrTi2
_chemical_formula_sum   'Y1 Zr1 Ti2'
_cell_volume   87.75
_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
  Y  Y2  1  0.0  0.0  0.24  1.0
  Zr  Zr3  1  0.0  0.0  0.94  1.0
  Ti  Ti0  1  0.0  0.0  0.11  1.0
  Ti  Ti1  1  0.0  0.0  0.8  1.0

data_YZrTi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   3.15
_cell_length_c   10.4
_cell_angle_alpha   90.0
_cell_angle_beta   100.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZrTi2
_chemical_formula_sum   'Y2 Zr2 Ti4'
_cell_volume   175.5
_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
  Y  Y0  2  0.0  0.0  0.76  1.0
  Zr  Zr1  2  -0.0  0.0  0.06  1.0
  Ti  Ti2  2  -0.0  0.0  0.2  1.0
  Ti  Ti3  2  0.0  0.0  0.89  1.0

Y Zr Ti Ti
Y Zr Ti Ti 0 2 o o o 1 3 o o o 