data_Y2HfCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98
_cell_length_b   9.98
_cell_length_c   9.98
_cell_angle_alpha   19.38
_cell_angle_beta   19.38
_cell_angle_gamma   19.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfCr
_chemical_formula_sum   'Y2 Hf1 Cr1'
_cell_volume   95.58
_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  0.21  1.0
  Y  Y3  1  0.0  0.0  0.8  1.0
  Hf  Hf1  1  0.0  0.0  0.53  1.0
  Cr  Cr0  1  0.0  0.0  0.5  1.0

data_Y2HfCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   3.36
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   101.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2HfCr
_chemical_formula_sum   'Y4 Hf2 Cr2'
_cell_volume   191.15
_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  0.2  1.0
  Y  Y1  2  0.0  0.0  0.79  1.0
  Hf  Hf2  2  0.0  0.0  0.47  1.0
  Cr  Cr3  2  0.0  0.0  0.5  1.0

Y Y Hf Cr
Y Y Hf Cr 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o o 2 3 o o o 