data_LiCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2Br
_chemical_formula_sum   'Li1 Cr2 Br1'
_cell_volume   64.82
_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  Li3  1  0.0  0.0  0.92  1.0
  Cr  Cr1  1  0.0  0.0  0.65  1.0
  Cr  Cr2  1  0.61  0.0  0.22  1.0
  Br  Br0  1  0.61  0.0  0.0  1.0

data_LiCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2Br
_chemical_formula_sum   'Li1 Cr2 Br1'
_cell_volume   64.82
_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  Li0  1  0.0  0.0  0.92  1.0
  Cr  Cr1  1  0.0  0.0  0.65  1.0
  Cr  Cr2  1  0.61  0.0  0.22  1.0
  Br  Br3  1  0.61  0.0  0.0  1.0

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