data_LiCr2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   138.82
_cell_angle_beta   128.68
_cell_angle_gamma   67.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2B
_chemical_formula_sum   'Li1 Cr2 B1'
_cell_volume   38.91
_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
  Li  Li3  1  0.0  0.0  0.33  1.0
  Cr  Cr1  1  0.0  0.0  0.2  1.0
  Cr  Cr2  1  0.0  0.84  0.75  1.0
  B  B0  1  0.5  0.0  0.79  1.0

data_LiCr2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   3.68
_cell_length_c   4.25
_cell_angle_alpha   115.66
_cell_angle_beta   110.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2B
_chemical_formula_sum   'Li1 Cr2 B1'
_cell_volume   38.91
_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
  Li  Li0  1  0.0  0.33  0.33  1.0
  Cr  Cr1  1  0.0  0.2  0.2  1.0
  Cr  Cr2  1  0.16  0.91  0.91  1.0
  B  B3  1  0.0  0.79  0.29  1.0

Li Cr Cr B