data_Ba(LiMg)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   131.66
_cell_angle_beta   131.66
_cell_angle_gamma   70.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(LiMg)2
_chemical_formula_sum   'Ba1 Li2 Mg2'
_cell_volume   153.79
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.0  0.68  0.67  1.0
  Li  Li2  1  0.68  0.0  0.67  1.0
  Mg  Mg3  1  0.0  0.0  0.85  1.0
  Mg  Mg4  1  0.0  0.0  0.83  1.0

data_Ba(LiMg)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.59
_cell_length_b   7.59
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   125.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba(LiMg)2
_chemical_formula_sum   'Ba2 Li4 Mg4'
_cell_volume   307.57
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Li  Li1  4  0.17  0.16  0.01  1.0
  Mg  Mg2  2  0.15  0.0  0.15  1.0
  Mg  Mg3  2  0.17  0.0  0.17  1.0

Ba Li Li Mg Mg
Ba Li Li Mg Mg 0 4 o o - 0 3 o o - 0 1 o - - 0 2 - o - 1 4 o + o 1 3 o + o 2 4 + o o 2 3 + o o 3 4 o o o 