data_LiMg2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   131.9
_cell_angle_beta   131.9
_cell_angle_gamma   70.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Nb
_chemical_formula_sum   'Li1 Mg2 Nb1'
_cell_volume   78.77
_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
  Mg  Mg1  1  0.14  0.0  0.15  1.0
  Mg  Mg2  1  0.0  0.0  0.29  1.0
  Nb  Nb3  1  0.0  0.14  0.15  1.0

data_LiMg2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   5.25
_cell_angle_alpha   114.05
_cell_angle_beta   114.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Nb
_chemical_formula_sum   'Li1 Mg2 Nb1'
_cell_volume   78.77
_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
  Mg  Mg1  1  0.71  0.0  0.71  1.0
  Mg  Mg2  1  0.85  0.0  0.99  1.0
  Nb  Nb3  1  0.99  0.14  0.99  1.0

Li Mg Mg Nb
Li Mg Mg Nb 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 