data_MgBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeBr2
_chemical_formula_sum   'Mg1 Be1 Br2'
_cell_volume   103.09
_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  0.73  0.0  0.36  1.0
  Be  Be0  1  0.0  0.0  0.12  1.0
  Br  Br1  1  0.73  0.0  0.75  1.0
  Br  Br2  1  0.0  0.0  0.21  1.0

data_MgBeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.74
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeBr2
_chemical_formula_sum   'Mg1 Be1 Br2'
_cell_volume   103.09
_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  0.73  0.36  1.0
  Be  Be1  1  0.0  0.0  0.12  1.0
  Br  Br2  1  0.0  0.0  0.21  1.0
  Br  Br3  1  0.0  0.73  0.75  1.0

Mg Be Br Br