data_Mg5Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   7.2
_cell_angle_alpha   106.05
_cell_angle_beta   106.05
_cell_angle_gamma   31.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Be
_chemical_formula_sum   'Mg5 Be1'
_cell_volume   121.84
_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
  Mg  Mg1  1  0.0  0.0  0.57  1.0
  Mg  Mg2  1  0.92  0.0  0.35  1.0
  Mg  Mg3  1  0.26  0.0  0.1  1.0
  Mg  Mg4  1  0.43  0.0  0.99  1.0
  Mg  Mg5  1  0.83  0.0  0.48  1.0
  Be  Be0  1  0.09  0.0  0.05  1.0

data_Mg5Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.84
_cell_length_c   7.2
_cell_angle_alpha   106.05
_cell_angle_beta   90.0
_cell_angle_gamma   105.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Be
_chemical_formula_sum   'Mg5 Be1'
_cell_volume   121.84
_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
  Mg  Mg0  1  0.0  0.08  0.65  1.0
  Mg  Mg1  1  0.0  0.17  0.52  1.0
  Mg  Mg2  1  0.0  0.57  0.01  1.0
  Mg  Mg3  1  0.0  0.74  0.9  1.0
  Mg  Mg4  1  0.0  1.0  0.43  1.0
  Be  Be5  1  0.0  0.91  0.95  1.0

Mg Mg Mg Mg Mg Be