data_MgCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   7.61
_cell_angle_alpha   151.74
_cell_angle_beta   151.74
_cell_angle_gamma   40.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo3
_chemical_formula_sum   'Mg2 Co6'
_cell_volume   98.46
_cell_formula_units_Z   2
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  Mg6  1  0.0  0.0  0.92  1.0
  Mg  Mg7  1  0.0  0.0  0.36  1.0
  Co  Co0  1  0.0  0.86  0.0  1.0
  Co  Co1  1  0.86  0.0  0.0  1.0
  Co  Co2  1  0.86  0.0  0.57  1.0
  Co  Co3  1  0.0  0.86  0.57  1.0
  Co  Co4  1  0.0  0.0  0.44  1.0
  Co  Co5  1  0.0  0.0  0.84  1.0

data_MgCo3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   110.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgCo3
_chemical_formula_sum   'Mg4 Co12'
_cell_volume   196.92
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.08  1.0
  Mg  Mg1  2  0.0  0.0  0.64  1.0
  Co  Co2  4  0.43  0.43  0.86  1.0
  Co  Co3  4  0.43  0.43  0.29  1.0
  Co  Co4  2  0.0  0.0  0.16  1.0
  Co  Co5  2  0.0  0.0  0.56  1.0

Mg Mg Co Co Co Co Co Co
Mg Mg Co Co Co Co Co Co 0 7 o o o 1 6 o o o 2 3 - + o 4 5 + - o 