data_Be2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BrCl
_chemical_formula_sum   'Be2 Br1 Cl1'
_cell_volume   68.66
_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
  Be  Be0  1  0.63  0.0  0.68  1.0
  Be  Be1  1  0.63  0.0  0.25  1.0
  Br  Br2  1  0.0  0.0  0.46  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_Be2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.45
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BrCl
_chemical_formula_sum   'Be2 Br1 Cl1'
_cell_volume   68.66
_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
  Be  Be0  1  0.0  0.63  0.25  1.0
  Be  Be1  1  0.0  0.63  0.68  1.0
  Br  Br2  1  0.0  0.0  0.46  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Be Be Br Cl
Be Be Br Cl 0 2 + o o 0 3 + o + 1 3 + o o 1 2 + o o 