data_Mg2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Be
_chemical_formula_sum   'Mg4 Be2'
_cell_volume   104.25
_cell_formula_units_Z   2
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  Mg2  1  0.0  0.0  0.92  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Mg  Mg4  1  0.0  0.62  0.39  1.0
  Mg  Mg5  1  0.27  0.31  0.46  1.0
  Be  Be0  1  0.0  0.62  0.46  1.0
  Be  Be1  1  0.27  0.31  0.39  1.0

data_Mg2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Be
_chemical_formula_sum   'Mg4 Be2'
_cell_volume   104.25
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.92  1.0
  Mg  Mg2  1  0.0  0.62  0.39  1.0
  Mg  Mg3  1  0.27  0.31  0.46  1.0
  Be  Be4  1  0.0  0.62  0.46  1.0
  Be  Be5  1  0.27  0.31  0.39  1.0

Mg Mg Mg Mg Be Be
Mg Mg Mg Mg Be Be 0 1 o o + 2 4 o o o 3 5 o o o 