data_SrMg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14
_cell_length_b   9.14
_cell_length_c   9.14
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg4
_chemical_formula_sum   'Sr4 Mg16'
_cell_volume   588.17
_cell_formula_units_Z   4
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
  Sr  Sr16  1  0.26  0.26  0.26  1.0
  Sr  Sr17  1  0.98  0.02  0.02  1.0
  Sr  Sr18  1  0.02  0.98  0.02  1.0
  Sr  Sr19  1  0.02  0.02  0.98  1.0
  Mg  Mg0  1  0.19  0.19  0.19  1.0
  Mg  Mg1  1  0.92  0.08  0.08  1.0
  Mg  Mg2  1  0.08  0.92  0.08  1.0
  Mg  Mg3  1  0.08  0.08  0.92  1.0
  Mg  Mg4  1  0.0  0.0  0.81  1.0
  Mg  Mg5  1  0.0  0.0  0.75  1.0
  Mg  Mg6  1  0.0  0.81  0.0  1.0
  Mg  Mg7  1  0.0  0.75  0.0  1.0
  Mg  Mg8  1  0.81  0.0  0.0  1.0
  Mg  Mg9  1  0.75  0.0  0.0  1.0
  Mg  Mg10  1  0.28  0.0  0.64  1.0
  Mg  Mg11  1  0.0  0.28  0.64  1.0
  Mg  Mg12  1  0.0  0.64  0.28  1.0
  Mg  Mg13  1  0.28  0.64  0.0  1.0
  Mg  Mg14  1  0.64  0.28  0.0  1.0
  Mg  Mg15  1  0.64  0.0  0.28  1.0

data_SrMg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.93
_cell_length_b   14.93
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrMg4
_chemical_formula_sum   'Sr12 Mg48'
_cell_volume   1764.52
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Sr  Sr0  9  0.01  0.03  0.01  1.0
  Sr  Sr1  3  0.0  0.0  0.26  1.0
  Mg  Mg2  18  -0.0  0.36  0.64  1.0
  Mg  Mg3  9  0.06  0.11  0.03  1.0
  Mg  Mg4  9  0.06  0.13  0.94  1.0
  Mg  Mg5  9  0.08  0.17  0.92  1.0
  Mg  Mg6  3  0.0  0.0  0.19  1.0

Sr Sr Sr Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg
Sr Sr Sr Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 0 4 o o o 1 2 + - o 1 3 + o - 2 3 o + - 5 12 o o o 5 18 o o o 5 19 o o o 6 10 o o o 6 16 o o o 6 17 o o o 7 8 o o o 7 14 o o o 7 15 o o o 8 9 o o o 8 14 o o o 8 15 o o o 9 14 o o o 9 15 o o o 10 11 o o o 10 16 o o o 10 17 o o o 11 16 o o o 11 17 o o o 12 13 o o o 12 18 o o o 12 19 o o o 13 18 o o o 13 19 o o o 14 16 o - o 14 18 o o + 15 19 - o o 15 17 o o + 16 18 - o o 17 19 o + o 