data_TaBeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   3.02
_cell_angle_alpha   103.31
_cell_angle_beta   103.31
_cell_angle_gamma   112.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeCl2
_chemical_formula_sum   'Ta1 Be1 Cl2'
_cell_volume   65.94
_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
  Ta  Ta3  1  0.83  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.42  0.89  0.0  1.0
  Cl  Cl2  1  0.42  0.11  0.0  1.0

data_TaBeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   112.31
_cell_angle_beta   103.31
_cell_angle_gamma   103.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeCl2
_chemical_formula_sum   'Ta1 Be1 Cl2'
_cell_volume   65.94
_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
  Ta  Ta0  1  0.0  0.83  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.42  0.89  1.0
  Cl  Cl3  1  0.0  0.42  0.11  1.0

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