data_MgBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe
_chemical_formula_sum   'Mg4 Be4'
_cell_volume   126.05
_cell_formula_units_Z   4
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  Mg4  1  0.98  0.15  0.94  1.0
  Mg  Mg5  1  0.0  0.29  0.56  1.0
  Mg  Mg6  1  0.0  0.29  0.3  1.0
  Mg  Mg7  1  0.98  0.15  0.68  1.0
  Be  Be0  1  0.0  0.0  0.31  1.0
  Be  Be1  1  0.0  0.0  0.93  1.0
  Be  Be2  1  0.98  0.15  0.93  1.0
  Be  Be3  1  0.0  0.29  0.31  1.0

data_MgBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe
_chemical_formula_sum   'Mg4 Be4'
_cell_volume   126.05
_cell_formula_units_Z   4
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  0.29  0.3  1.0
  Mg  Mg1  1  0.0  0.29  0.56  1.0
  Mg  Mg2  1  0.98  0.15  0.68  1.0
  Mg  Mg3  1  0.98  0.15  0.94  1.0
  Be  Be4  1  0.0  0.0  0.31  1.0
  Be  Be5  1  0.0  0.0  0.93  1.0
  Be  Be6  1  0.0  0.29  0.31  1.0
  Be  Be7  1  0.98  0.15  0.93  1.0

Mg Mg Mg Mg Be Be Be Be
Mg Mg Mg Mg Be Be Be Be 0 6 o o o 0 5 + o o 1 3 - o o 2 7 o o o 2 4 o o o 4 7 o o o 5 6 - o o 