data_HfMnBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   133.8
_cell_angle_beta   133.8
_cell_angle_gamma   67.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnBe2
_chemical_formula_sum   'Hf1 Mn1 Be2'
_cell_volume   51.35
_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  Hf2  1  0.82  0.0  0.93  1.0
  Mn  Mn3  1  0.0  0.0  0.86  1.0
  Be  Be0  1  0.0  0.82  0.93  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0

data_HfMnBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   4.65
_cell_angle_alpha   113.1
_cell_angle_beta   113.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnBe2
_chemical_formula_sum   'Hf1 Mn1 Be2'
_cell_volume   51.35
_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  Hf0  1  0.07  0.0  0.89  1.0
  Mn  Mn1  1  0.14  0.0  0.14  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Be  Be3  1  0.89  0.82  0.89  1.0

Hf Mn Be Be
Hf Mn Be Be 0 3 + o + 1 3 o o + 2 3 o + + 