data_BaLi2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   6.88
_cell_angle_alpha   96.38
_cell_angle_beta   96.38
_cell_angle_gamma   37.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Cr
_chemical_formula_sum   'Ba1 Li2 Cr1'
_cell_volume   94.19
_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  0.0  0.2  1.0
  Li  Li2  1  0.01  0.0  0.09  1.0
  Li  Li3  1  0.67  0.0  0.78  1.0
  Cr  Cr1  1  0.55  0.0  0.19  1.0

data_BaLi2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.75
_cell_length_c   6.88
_cell_angle_alpha   96.38
_cell_angle_beta   90.0
_cell_angle_gamma   108.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Cr
_chemical_formula_sum   'Ba1 Li2 Cr1'
_cell_volume   94.19
_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  0.95  0.8  1.0
  Li  Li1  1  0.0  0.33  0.22  1.0
  Li  Li2  1  0.0  0.99  0.91  1.0
  Cr  Cr3  1  0.0  0.45  0.81  1.0

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