data_MgCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo2
_chemical_formula_sum   'Mg4 Co8'
_cell_volume   158.41
_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
  Mg  Mg0  1  0.0  0.79  0.5  1.0
  Mg  Mg1  1  0.0  0.79  0.43  1.0
  Mg  Mg2  1  0.41  0.39  0.42  1.0
  Mg  Mg3  1  0.41  0.39  0.35  1.0
  Co  Co4  1  0.0  0.0  0.0  1.0
  Co  Co5  1  0.24  0.71  0.96  1.0
  Co  Co6  1  0.59  0.71  0.96  1.0
  Co  Co7  1  0.41  0.75  0.96  1.0
  Co  Co8  1  0.0  0.0  0.93  1.0
  Co  Co9  1  0.0  0.43  0.89  1.0
  Co  Co10  1  0.82  0.47  0.89  1.0
  Co  Co11  1  0.18  0.47  0.89  1.0

data_MgCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo2
_chemical_formula_sum   'Mg4 Co8'
_cell_volume   158.41
_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
  Mg  Mg0  1  -0.0  0.79  0.43  1.0
  Mg  Mg1  1  -0.0  0.79  0.5  1.0
  Mg  Mg2  1  0.41  0.39  0.35  1.0
  Mg  Mg3  1  0.41  0.39  0.42  1.0
  Co  Co4  1  -0.0  0.43  0.89  1.0
  Co  Co5  1  0.0  0.0  0.0  1.0
  Co  Co6  1  0.0  0.0  0.93  1.0
  Co  Co7  1  0.18  0.47  0.89  1.0
  Co  Co8  1  0.24  0.71  0.96  1.0
  Co  Co9  1  0.41  0.75  0.96  1.0
  Co  Co10  1  0.59  0.71  0.96  1.0
  Co  Co11  1  0.82  0.47  0.89  1.0

Mg Mg Mg Mg Co Co Co Co Co Co Co Co