data_Mg3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01
_cell_length_b   9.01
_cell_length_c   9.01
_cell_angle_alpha   153.06
_cell_angle_beta   153.06
_cell_angle_gamma   38.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Be
_chemical_formula_sum   'Mg6 Be2'
_cell_volume   150.07
_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  0.1  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.1  1.0
  Mg  Mg4  1  0.0  0.0  0.92  1.0
  Mg  Mg5  1  0.0  0.1  0.26  1.0
  Mg  Mg6  1  0.1  0.0  0.26  1.0
  Mg  Mg7  1  0.1  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.33  1.0
  Be  Be1  1  0.0  0.0  0.69  1.0

data_Mg3Be
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   109.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg3Be
_chemical_formula_sum   'Mg12 Be4'
_cell_volume   300.14
_cell_formula_units_Z   4
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  4  0.21  0.05  0.16  1.0
  Mg  Mg1  4  0.45  0.45  0.9  1.0
  Mg  Mg2  2  0.1  0.0  0.1  1.0
  Mg  Mg3  2  0.42  0.5  0.92  1.0
  Be  Be4  2  0.19  0.5  0.69  1.0
  Be  Be5  2  0.33  0.0  0.33  1.0

Mg Mg Mg Mg Mg Mg Be Be