data_BeB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB2Cl
_chemical_formula_sum   'Be1 B2 Cl1'
_cell_volume   62.99
_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  Be2  1  0.0  0.0  0.66  1.0
  B  B0  1  0.0  0.0  0.56  1.0
  B  B1  1  0.57  0.0  0.71  1.0
  Cl  Cl3  1  0.57  0.0  0.4  1.0

data_BeB2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.29
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB2Cl
_chemical_formula_sum   'Be1 B2 Cl1'
_cell_volume   62.99
_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  0.66  1.0
  B  B1  1  0.0  0.0  0.56  1.0
  B  B2  1  0.0  0.57  0.71  1.0
  Cl  Cl3  1  0.0  0.57  0.4  1.0

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