data_Li2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   140.85
_cell_angle_beta   140.85
_cell_angle_gamma   56.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoBr
_chemical_formula_sum   'Li2 Co1 Br1'
_cell_volume   67.54
_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  Li2  1  0.0  0.86  0.44  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.89  1.0
  Br  Br0  1  0.86  0.0  0.44  1.0

data_Li2CoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   5.55
_cell_angle_alpha   109.58
_cell_angle_beta   109.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoBr
_chemical_formula_sum   'Li2 Co1 Br1'
_cell_volume   67.54
_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
  Li  Li1  1  0.42  0.86  0.42  1.0
  Co  Co2  1  0.11  0.0  0.11  1.0
  Br  Br3  1  0.56  0.0  0.42  1.0

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