data_Mg5C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5C
_chemical_formula_sum   'Mg5 C1'
_cell_volume   130.9
_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
  Mg  Mg1  1  0.36  0.0  0.54  1.0
  Mg  Mg2  1  0.83  0.43  0.54  1.0
  Mg  Mg3  1  0.32  0.64  0.54  1.0
  Mg  Mg4  1  0.51  0.03  0.0  1.0
  Mg  Mg5  1  0.0  0.05  0.0  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_Mg5C
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5C
_chemical_formula_sum   'Mg5 C1'
_cell_volume   130.9
_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
  Mg  Mg0  1  -0.0  0.0  0.05  1.0
  Mg  Mg1  1  -0.0  0.51  0.03  1.0
  Mg  Mg2  1  0.54  0.32  0.64  1.0
  Mg  Mg3  1  0.54  0.36  0.0  1.0
  Mg  Mg4  1  0.54  0.83  0.43  1.0
  C  C5  1  0.0  0.0  0.0  1.0

Mg Mg Mg Mg Mg C
Mg Mg Mg Mg Mg C 0 3 o o o 0 3 o o + 0 1 o o o 0 2 o - o 1 3 o o o 1 3 o o + 1 1 o o + 1 2 + o o 2 3 o + o 2 3 o + + 2 2 o o + 4 5 o o o 