data_TiBe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   2.8
_cell_angle_alpha   100.09
_cell_angle_beta   100.09
_cell_angle_gamma   122.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Cl
_chemical_formula_sum   'Ti1 Be2 Cl1'
_cell_volume   53.42
_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
  Ti  Ti3  1  0.36  0.0  0.0  1.0
  Be  Be0  1  0.67  0.83  0.3  1.0
  Be  Be1  1  0.67  0.17  0.3  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_TiBe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.53
_cell_length_c   4.94
_cell_angle_alpha   113.06
_cell_angle_beta   100.09
_cell_angle_gamma   103.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Cl
_chemical_formula_sum   'Ti1 Be2 Cl1'
_cell_volume   53.42
_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
  Ti  Ti0  1  -0.0  0.0  0.36  1.0
  Be  Be1  1  0.14  0.83  0.5  1.0
  Be  Be2  1  0.47  0.17  0.84  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ti Be Be Cl