data_YTi2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   145.98
_cell_angle_beta   132.01
_cell_angle_gamma   60.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2Cr
_chemical_formula_sum   'Y1 Ti2 Cr1'
_cell_volume   75.49
_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  Y3  1  0.66  0.0  0.64  1.0
  Ti  Ti1  1  0.66  0.0  0.51  1.0
  Ti  Ti2  1  0.0  0.0  0.36  1.0
  Cr  Cr0  1  0.0  0.0  0.24  1.0

data_YTi2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.62
_cell_length_c   5.68
_cell_angle_alpha   114.0
_cell_angle_beta   107.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2Cr
_chemical_formula_sum   'Y1 Ti2 Cr1'
_cell_volume   75.49
_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  Y0  1  0.0  0.64  0.98  1.0
  Ti  Ti1  1  0.0  0.36  0.36  1.0
  Ti  Ti2  1  0.0  0.51  0.85  1.0
  Cr  Cr3  1  0.0  0.24  0.24  1.0

Y Ti Ti Cr
Y Ti Ti Cr 0 1 o o o 2 3 o o o 