data_LaMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   58.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Nb
_chemical_formula_sum   'La1 Mg6 Nb1'
_cell_volume   189.79
_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
  La  La0  1  0.53  0.0  0.32  1.0
  Mg  Mg1  1  0.53  0.53  0.63  1.0
  Mg  Mg2  1  0.53  0.47  0.63  1.0
  Mg  Mg3  1  0.53  0.0  0.85  1.0
  Mg  Mg4  1  0.0  0.55  0.93  1.0
  Mg  Mg5  1  0.0  0.45  0.93  1.0
  Mg  Mg6  1  0.0  0.0  0.95  1.0
  Nb  Nb7  1  0.0  0.0  0.94  1.0

data_LaMg6Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.06
_cell_length_b   6.49
_cell_length_c   6.62
_cell_angle_alpha   119.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Nb
_chemical_formula_sum   'La1 Mg6 Nb1'
_cell_volume   189.79
_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
  La  La0  1  0.47  0.32  0.32  1.0
  Mg  Mg1  1  -0.0  0.93  0.49  1.0
  Mg  Mg2  1  0.0  0.95  0.95  1.0
  Mg  Mg3  1  0.0  0.93  0.38  1.0
  Mg  Mg4  1  0.47  0.63  0.16  1.0
  Mg  Mg5  1  0.47  0.85  0.85  1.0
  Mg  Mg6  1  0.47  0.63  0.1  1.0
  Nb  Nb7  1  0.0  0.94  0.94  1.0

La Mg Mg Mg Mg Mg Mg Nb