data_BeBCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   130.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBCl2
_chemical_formula_sum   'Be1 B1 Cl2'
_cell_volume   93.04
_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  Be1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.84  1.0
  Cl  Cl2  1  0.48  0.0  0.46  1.0
  Cl  Cl3  1  0.48  0.0  0.21  1.0

data_BeBCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.57
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBCl2
_chemical_formula_sum   'Be1 B1 Cl2'
_cell_volume   93.04
_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  0.0  0.0  1.0
  B  B1  1  0.0  0.0  0.84  1.0
  Cl  Cl2  1  0.0  0.48  0.21  1.0
  Cl  Cl3  1  0.0  0.48  0.46  1.0

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