data_Mg2Co2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   154.4
_cell_angle_beta   154.4
_cell_angle_gamma   36.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Co2Cl
_chemical_formula_sum   'Mg2 Co2 Cl1'
_cell_volume   82.76
_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  Mg3  1  0.0  0.0  0.92  1.0
  Mg  Mg4  1  0.0  0.0  0.57  1.0
  Co  Co1  1  0.0  0.69  0.62  1.0
  Co  Co2  1  0.69  0.0  0.62  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mg2Co2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   108.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2Co2Cl
_chemical_formula_sum   'Mg4 Co4 Cl2'
_cell_volume   165.51
_cell_formula_units_Z   2
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  0.43  1.0
  Co  Co2  4  0.34  0.34  0.07  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Mg Mg Co Co Cl
Mg Mg Co Co Cl 0 4 o o + 0 1 o o o 0 2 o - o 0 3 - o o 1 1 + o + 1 1 o + + 1 3 - o o 1 2 o - o 1 4 o o + 