data_Mg14GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   75.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14GaC
_chemical_formula_sum   'Mg14 Ga1 C1'
_cell_volume   342.14
_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  0.4  0.0  0.74  1.0
  Mg  Mg1  1  0.4  0.0  0.36  1.0
  Mg  Mg2  1  0.0  0.82  0.48  1.0
  Mg  Mg3  1  0.4  0.35  0.98  1.0
  Mg  Mg4  1  0.0  0.18  0.48  1.0
  Mg  Mg5  1  0.4  0.65  0.98  1.0
  Mg  Mg6  1  0.6  0.56  0.92  1.0
  Mg  Mg7  1  0.2  0.56  0.92  1.0
  Mg  Mg8  1  0.6  0.44  0.92  1.0
  Mg  Mg9  1  0.2  0.44  0.92  1.0
  Mg  Mg10  1  0.99  0.0  0.81  1.0
  Mg  Mg11  1  0.81  0.0  0.81  1.0
  Mg  Mg12  1  0.3  0.0  0.06  1.0
  Mg  Mg13  1  0.51  0.0  0.06  1.0
  Ga  Ga14  1  0.0  0.0  0.97  1.0
  C  C15  1  0.0  0.0  0.88  1.0

data_Mg14GaC
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14GaC
_chemical_formula_sum   'Mg14 Ga1 C1'
_cell_volume   342.14
_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  0.19  0.01  1.0
  Mg  Mg1  1  0.0  0.19  0.19  1.0
  Mg  Mg2  1  0.0  0.26  0.6  1.0
  Mg  Mg3  1  0.0  0.64  0.6  1.0
  Mg  Mg4  1  0.0  0.94  0.49  1.0
  Mg  Mg5  1  0.0  0.94  0.7  1.0
  Mg  Mg6  1  0.18  0.52  0.0  1.0
  Mg  Mg7  1  0.35  0.02  0.6  1.0
  Mg  Mg8  1  0.44  0.08  0.4  1.0
  Mg  Mg9  1  0.44  0.08  0.8  1.0
  Mg  Mg10  1  0.56  0.08  0.4  1.0
  Mg  Mg11  1  0.56  0.08  0.8  1.0
  Mg  Mg12  1  0.65  0.02  0.6  1.0
  Mg  Mg13  1  0.82  0.52  -0.0  1.0
  Ga  Ga14  1  0.0  0.03  0.0  1.0
  C  C15  1  0.0  0.12  0.0  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ga C
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ga C 0 12 o o + 0 5 o - o 0 1 o o o 0 13 o o + 1 12 o o o 1 13 o o o 2 10 - + o 2 4 o + o 3 12 o o + 3 9 o o o 3 7 o o o 3 13 o o + 3 8 o o o 3 6 o o o 3 5 o o o 4 10 - o o 4 15 o o o 5 9 o o o 5 7 o o o 5 8 o o o 5 6 o o o 6 8 o o o 7 9 o o o 10 15 + o o 10 11 o o o 11 15 + o o 11 14 + o o 12 13 o o o 14 15 o o o 