data_LiCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   126.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoBr2
_chemical_formula_sum   'Li1 Co1 Br2'
_cell_volume   96.79
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.56  1.0
  Br  Br0  1  0.86  0.0  0.85  1.0
  Br  Br1  1  0.86  0.0  0.27  1.0

data_LiCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.11
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoBr2
_chemical_formula_sum   'Li1 Co1 Br2'
_cell_volume   96.79
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.56  1.0
  Br  Br2  1  0.0  0.86  0.27  1.0
  Br  Br3  1  0.0  0.86  0.85  1.0

Li Co Br Br