data_LiMg2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   121.45
_cell_angle_beta   121.45
_cell_angle_gamma   87.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Co
_chemical_formula_sum   'Li1 Mg2 Co1'
_cell_volume   62.71
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.0  0.2  0.62  1.0
  Mg  Mg3  1  0.2  0.0  0.62  1.0
  Co  Co0  1  0.0  0.0  0.25  1.0

data_LiMg2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   133.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMg2Co
_chemical_formula_sum   'Li2 Mg4 Co2'
_cell_volume   125.43
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Mg  Mg1  4  0.4  0.4  0.43  1.0
  Co  Co2  2  0.0  0.0  0.25  1.0

Li Mg Mg Co
Li Mg Mg Co 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 