data_BaLi2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   144.8
_cell_angle_beta   130.03
_cell_angle_gamma   62.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Co
_chemical_formula_sum   'Ba1 Li2 Co1'
_cell_volume   84.76
_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
  Ba  Ba0  1  0.0  0.0  0.95  1.0
  Li  Li2  1  0.75  0.0  0.02  1.0
  Li  Li3  1  0.0  0.45  0.93  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0

data_BaLi2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.89
_cell_length_c   5.79
_cell_angle_alpha   114.98
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Co
_chemical_formula_sum   'Ba1 Li2 Co1'
_cell_volume   84.76
_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
  Ba  Ba0  1  0.05  0.05  0.05  1.0
  Li  Li1  1  0.07  0.52  0.52  1.0
  Li  Li2  1  0.73  0.98  0.73  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0

Ba Li Li Co
Ba Li Li Co 0 3 o o + 0 1 - o + 0 2 o - o 0 2 o o o 1 3 + o o 1 2 + o o 1 2 + - - 2 3 o + + 2 3 o o + 