data_Mg6SbC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   7.35
_cell_length_c   7.35
_cell_angle_alpha   48.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6SbC
_chemical_formula_sum   'Mg6 Sb1 C1'
_cell_volume   176.56
_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  0.45  0.49  1.0
  Mg  Mg1  1  0.0  0.55  0.49  1.0
  Mg  Mg2  1  0.0  0.0  0.33  1.0
  Mg  Mg3  1  0.19  0.32  0.32  1.0
  Mg  Mg4  1  0.19  0.68  0.32  1.0
  Mg  Mg5  1  0.19  0.0  0.41  1.0
  Sb  Sb6  1  0.19  0.0  0.79  1.0
  C  C7  1  0.0  0.0  0.5  1.0

data_Mg6SbC
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   6.0
_cell_length_c   7.35
_cell_angle_alpha   114.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6SbC
_chemical_formula_sum   'Mg6 Sb1 C1'
_cell_volume   176.56
_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  0.49  0.04  1.0
  Mg  Mg1  1  0.0  0.33  0.33  1.0
  Mg  Mg2  1  0.0  0.49  0.94  1.0
  Mg  Mg3  1  0.81  0.32  0.0  1.0
  Mg  Mg4  1  0.81  0.32  0.64  1.0
  Mg  Mg5  1  0.81  0.41  0.41  1.0
  Sb  Sb6  1  0.81  0.79  0.79  1.0
  C  C7  1  0.0  0.5  0.5  1.0

Mg Mg Mg Mg Mg Mg Sb C
Mg Mg Mg Mg Mg Mg Sb C 0 1 o o o 0 3 o o o 0 4 o o o 0 6 o o o 1 4 o o o 2 5 o o o 2 7 o o o 3 7 o o o 3 5 o o o 3 6 o o o 5 7 o o o 5 6 o o o 6 7 o o o 