data_FeB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   3.96
_cell_angle_alpha   125.3
_cell_angle_beta   125.3
_cell_angle_gamma   81.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeB2Cl
_chemical_formula_sum   'Fe1 B2 Cl1'
_cell_volume   39.9
_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
  Fe  Fe3  1  0.0  0.82  0.51  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.82  0.0  0.51  1.0
  Cl  Cl2  1  0.0  0.0  0.01  1.0

data_FeB2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   3.96
_cell_angle_alpha   117.35
_cell_angle_beta   117.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeB2Cl
_chemical_formula_sum   'Fe1 B2 Cl1'
_cell_volume   39.9
_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
  Fe  Fe0  1  0.31  0.82  0.31  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.49  0.0  0.31  1.0
  Cl  Cl3  1  0.99  0.0  0.99  1.0

Fe B B Cl