data_LaHf2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Cr
_chemical_formula_sum   'La1 Hf2 Cr1'
_cell_volume   92.19
_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
  La  La3  1  0.78  0.78  0.81  1.0
  Hf  Hf1  1  0.78  0.78  0.02  1.0
  Hf  Hf2  1  0.0  0.0  0.42  1.0
  Cr  Cr0  1  0.0  0.0  0.96  1.0

data_LaHf2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaHf2Cr
_chemical_formula_sum   'La2 Hf4 Cr2'
_cell_volume   184.38
_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
  La  La0  2  0.28  0.5  0.81  1.0
  Hf  Hf1  2  0.0  0.0  0.42  1.0
  Hf  Hf2  2  0.28  0.5  0.02  1.0
  Cr  Cr3  2  0.0  0.0  0.96  1.0

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