data_LiMnNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.36
_cell_angle_alpha   121.81
_cell_angle_beta   118.47
_cell_angle_gamma   89.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnNb2
_chemical_formula_sum   'Li1 Mn1 Nb2'
_cell_volume   58.33
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.09  1.0
  Nb  Nb2  1  0.0  0.23  0.52  1.0
  Nb  Nb3  1  0.12  0.0  0.57  1.0

data_LiMnNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.36
_cell_length_c   4.36
_cell_angle_alpha   61.53
_cell_angle_beta   60.91
_cell_angle_gamma   60.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnNb2
_chemical_formula_sum   'Li1 Mn1 Nb2'
_cell_volume   58.33
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.09  1.0
  Nb  Nb2  1  0.0  0.88  0.57  1.0
  Nb  Nb3  1  0.23  0.0  0.29  1.0

Li Mn Nb Nb
Li Mn Nb Nb 0 1 o o o 2 3 o o o 