data_Mg2BeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BeB
_chemical_formula_sum   'Mg2 Be1 B1'
_cell_volume   54.94
_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  Mg2  1  0.4  0.4  0.59  1.0
  Mg  Mg3  1  0.0  0.0  0.21  1.0
  Be  Be1  1  0.0  0.0  0.69  1.0
  B  B0  1  0.4  0.4  0.93  1.0

data_Mg2BeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2BeB
_chemical_formula_sum   'Mg4 Be2 B2'
_cell_volume   109.87
_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
  Mg  Mg0  2  0.0  0.0  0.21  1.0
  Mg  Mg1  2  0.4  0.0  0.59  1.0
  Be  Be2  2  0.0  0.0  0.69  1.0
  B  B3  2  0.4  0.0  0.93  1.0

Mg Mg Be B
Mg Mg Be B 0 2 o o o 0 2 o + o 0 2 + o o 0 1 o o o 0 3 o o o 1 3 - - - 1 3 - o - 1 3 o - - 1 3 o o - 1 1 + o o 1 1 o + o 2 3 o o o 2 3 o - o 2 3 - o o 2 3 - - o 3 3 + o o 3 3 o + o 