data_Mg2BeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BeCl
_chemical_formula_sum   'Mg2 Be1 Cl1'
_cell_volume   86.23
_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  0.96  1.0
  Mg  Mg3  1  0.64  0.64  0.21  1.0
  Be  Be0  1  0.0  0.0  0.35  1.0
  Cl  Cl1  1  0.64  0.64  0.6  1.0

data_Mg2BeCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2BeCl
_chemical_formula_sum   'Mg4 Be2 Cl2'
_cell_volume   172.45
_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  0.96  1.0
  Mg  Mg1  2  0.14  0.5  0.21  1.0
  Be  Be2  2  0.0  0.0  0.35  1.0
  Cl  Cl3  2  0.14  0.5  0.6  1.0

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