data_HfBe2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Cr
_chemical_formula_sum   'Hf1 Be2 Cr1'
_cell_volume   50.89
_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
  Hf  Hf3  1  0.9  0.9  0.0  1.0
  Be  Be0  1  0.9  0.0  0.77  1.0
  Be  Be1  1  0.0  0.9  0.77  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

data_HfBe2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfBe2Cr
_chemical_formula_sum   'Hf2 Be4 Cr2'
_cell_volume   101.78
_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
  Hf  Hf0  2  0.4  0.5  0.0  1.0
  Be  Be1  4  0.45  0.45  0.77  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0

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