data_LaMg6Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   53.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Zn
_chemical_formula_sum   'La1 Mg6 Zn1'
_cell_volume   197.53
_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  0.56  0.0  0.48  1.0
  Mg  Mg1  1  0.56  0.55  0.34  1.0
  Mg  Mg2  1  0.56  0.45  0.34  1.0
  Mg  Mg3  1  0.0  0.6  0.13  1.0
  Mg  Mg4  1  0.0  0.4  0.13  1.0
  Mg  Mg5  1  0.0  0.0  0.83  1.0
  Mg  Mg6  1  0.0  0.0  0.5  1.0
  Zn  Zn7  1  0.56  0.0  0.66  1.0

data_LaMg6Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   6.24
_cell_length_c   6.92
_cell_angle_alpha   116.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Zn
_chemical_formula_sum   'La1 Mg6 Zn1'
_cell_volume   197.53
_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  0.44  0.48  0.48  1.0
  Mg  Mg1  1  -0.0  0.13  0.73  1.0
  Mg  Mg2  1  0.0  0.5  0.5  1.0
  Mg  Mg3  1  0.0  0.83  0.83  1.0
  Mg  Mg4  1  0.0  0.13  0.53  1.0
  Mg  Mg5  1  0.44  0.34  0.9  1.0
  Mg  Mg6  1  0.44  0.34  0.79  1.0
  Zn  Zn7  1  0.44  0.66  0.66  1.0

La Mg Mg Mg Mg Mg Mg Zn
La Mg Mg Mg Mg Mg Mg Zn 0 7 o o o 0 6 + o o 1 2 o o o 3 4 o o o 3 5 o + - 4 6 o o o 5 7 - o o 5 6 o o o 6 7 - o o 