data_MgBe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe3
_chemical_formula_sum   'Mg4 Be12'
_cell_volume   182.33
_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  Mg12  1  0.0  0.0  0.0  1.0
  Mg  Mg13  1  0.0  0.0  0.93  1.0
  Mg  Mg14  1  0.0  0.99  0.96  1.0
  Mg  Mg15  1  0.59  0.49  0.89  1.0
  Be  Be0  1  0.71  0.24  0.0  1.0
  Be  Be1  1  0.71  0.24  0.93  1.0
  Be  Be2  1  0.0  0.71  0.89  1.0
  Be  Be3  1  0.9  0.63  0.89  1.0
  Be  Be4  1  0.48  0.86  0.96  1.0
  Be  Be5  1  0.59  0.0  0.0  1.0
  Be  Be6  1  0.59  0.0  0.93  1.0
  Be  Be7  1  0.29  0.24  0.0  1.0
  Be  Be8  1  0.29  0.24  0.93  1.0
  Be  Be9  1  0.1  0.63  0.89  1.0
  Be  Be10  1  0.69  0.86  0.96  1.0
  Be  Be11  1  0.59  0.77  0.96  1.0

data_MgBe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe3
_chemical_formula_sum   'Mg4 Be12'
_cell_volume   182.33
_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  0.99  0.96  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.0  0.0  0.93  1.0
  Mg  Mg3  1  0.59  0.49  0.89  1.0
  Be  Be4  1  -0.0  0.71  0.89  1.0
  Be  Be5  1  0.1  0.63  0.89  1.0
  Be  Be6  1  0.29  0.24  -0.0  1.0
  Be  Be7  1  0.29  0.24  0.93  1.0
  Be  Be8  1  0.48  0.86  0.96  1.0
  Be  Be9  1  0.59  0.77  0.96  1.0
  Be  Be10  1  0.59  0.0  -0.0  1.0
  Be  Be11  1  0.59  0.0  0.93  1.0
  Be  Be12  1  0.69  0.86  0.96  1.0
  Be  Be13  1  0.71  0.24  -0.0  1.0
  Be  Be14  1  0.71  0.24  0.93  1.0
  Be  Be15  1  0.9  0.63  0.89  1.0

Mg Mg Mg Mg Be Be Be Be Be Be Be Be Be Be Be Be
Mg Mg Mg Mg Be Be Be Be Be Be Be Be Be Be Be Be 0 2 o - - 1 2 o - o 3 11 o o + 3 12 o o o 3 15 o o o 3 14 o o o 3 5 o o o 3 7 o o o 4 5 o o - 6 7 - o o 6 13 o o o 8 10 o + o 8 9 o + + 9 10 o o - 11 12 o o - 14 15 o o o 