data_MgCoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   7.99
_cell_length_c   8.18
_cell_angle_alpha   85.98
_cell_angle_beta   88.84
_cell_angle_gamma   79.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCoO2
_chemical_formula_sum   'Mg4 Co4 O8'
_cell_volume   194.1
_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  0.92  0.15  0.74  1.0
  Mg  Mg1  1  0.75  0.26  0.42  1.0
  Mg  Mg2  1  0.74  0.11  0.05  1.0
  Mg  Mg3  1  0.92  0.29  0.11  1.0
  Co  Co4  1  0.41  0.66  0.93  1.0
  Co  Co5  1  0.43  0.49  0.21  1.0
  Co  Co6  1  0.23  0.92  0.95  1.0
  Co  Co7  1  0.25  0.75  0.23  1.0
  O  O8  1  0.21  0.52  0.5  1.0
  O  O9  1  0.4  0.07  0.84  1.0
  O  O10  1  0.26  0.34  0.32  1.0
  O  O11  1  0.46  0.89  0.65  1.0
  O  O12  1  0.4  0.14  0.4  1.0
  O  O13  1  0.92  0.34  0.11  1.0
  O  O14  1  0.26  0.27  0.76  1.0
  O  O15  1  0.75  0.07  0.05  1.0

data_MgCoO2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.03
_cell_length_b   7.99
_cell_length_c   8.18
_cell_angle_alpha   85.98
_cell_angle_beta   88.84
_cell_angle_gamma   79.41
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgCoO2
_chemical_formula_sum   'Mg4 Co4 O8'
_cell_volume   194.1
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.41  0.91  0.97  1.0
  Mg  Mg1  2  0.42  0.05  0.34  1.0
  Co  Co2  2  0.08  0.46  0.85  1.0
  Co  Co3  2  0.1  0.29  0.13  1.0
  O  O4  2  0.07  0.94  0.32  1.0
  O  O5  2  0.07  0.86  0.76  1.0
  O  O6  2  0.12  0.69  0.58  1.0
  O  O7  2  0.42  0.86  0.97  1.0

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