data_LiCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   7.99
_cell_angle_alpha   22.42
_cell_angle_beta   22.42
_cell_angle_gamma   22.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2Br
_chemical_formula_sum   'Li1 Cr2 Br1'
_cell_volume   65.12
_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  0.8  1.0
  Cr  Cr1  1  0.0  0.0  0.19  1.0
  Cr  Cr2  1  0.0  0.0  0.16  1.0
  Br  Br0  1  0.0  0.0  0.89  1.0

data_LiCr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   3.11
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   102.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCr2Br
_chemical_formula_sum   'Li2 Cr4 Br2'
_cell_volume   130.24
_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  0.2  1.0
  Cr  Cr1  2  -0.0  0.0  0.81  1.0
  Cr  Cr2  2  -0.0  0.0  0.84  1.0
  Br  Br3  2  0.0  0.0  0.11  1.0

Li Cr Cr Br