data_LiMnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.31
_cell_length_b   2.31
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnB2
_chemical_formula_sum   'Li1 Mn1 B2'
_cell_volume   34.37
_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  Li2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.23  1.0
  B  B0  1  0.15  0.15  0.69  1.0
  B  B1  1  0.15  0.15  0.78  1.0

data_LiMnB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMnB2
_chemical_formula_sum   'Li2 Mn2 B4'
_cell_volume   68.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.23  1.0
  B  B2  2  0.15  0.0  0.69  1.0
  B  B3  2  0.15  0.0  0.78  1.0

Li Mn B B
Li Mn B B 0 3 o o - 0 1 o o o 2 3 o o o 