data_CaB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   125.54
_cell_angle_beta   125.54
_cell_angle_gamma   80.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Cl
_chemical_formula_sum   'Ca1 B2 Cl1'
_cell_volume   63.11
_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
  Ca  Ca2  1  0.12  0.0  0.76  1.0
  B  B0  1  0.0  0.12  0.76  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.53  1.0

data_CaB2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   4.62
_cell_angle_alpha   117.23
_cell_angle_beta   117.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Cl
_chemical_formula_sum   'Ca1 B2 Cl1'
_cell_volume   63.11
_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
  Ca  Ca0  1  0.24  0.0  0.35  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.35  0.12  0.35  1.0
  Cl  Cl3  1  0.47  0.0  0.47  1.0

Ca B B Cl