data_Mg3Be2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Be2
_chemical_formula_sum   'Mg3 Be2'
_cell_volume   84.94
_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  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.15  0.24  0.4  1.0
  Mg  Mg4  1  0.0  0.49  0.88  1.0
  Be  Be0  1  0.15  0.24  0.62  1.0
  Be  Be1  1  0.0  0.49  0.66  1.0

data_Mg3Be2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Be2
_chemical_formula_sum   'Mg3 Be2'
_cell_volume   84.94
_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  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.49  0.88  1.0
  Mg  Mg2  1  0.15  0.24  0.4  1.0
  Be  Be3  1  0.0  0.49  0.66  1.0
  Be  Be4  1  0.15  0.24  0.62  1.0

Mg Mg Mg Be Be
Mg Mg Mg Be Be 0 2 o o - 0 2 o - - 0 3 o o - 0 1 o o o 1 3 o o o 2 4 o o o 