data_MgBeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeCl2
_chemical_formula_sum   'Mg1 Be1 Cl2'
_cell_volume   87.6
_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  Mg3  1  0.64  0.0  0.25  1.0
  Be  Be0  1  0.0  0.0  1.0  1.0
  Cl  Cl1  1  0.64  0.0  0.76  1.0
  Cl  Cl2  1  0.0  0.0  0.96  1.0

data_MgBeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.5
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeCl2
_chemical_formula_sum   'Mg1 Be1 Cl2'
_cell_volume   87.6
_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  0.64  0.25  1.0
  Be  Be1  1  0.0  0.0  1.0  1.0
  Cl  Cl2  1  0.0  0.0  0.96  1.0
  Cl  Cl3  1  0.0  0.64  0.76  1.0

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