data_LiCo2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.24
_cell_angle_alpha   127.94
_cell_angle_beta   127.94
_cell_angle_gamma   76.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2Re
_chemical_formula_sum   'Li1 Co2 Re1'
_cell_volume   46.16
_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  0.0  0.0  1.0
  Co  Co0  1  0.0  0.86  0.66  1.0
  Co  Co1  1  0.86  0.0  0.66  1.0
  Re  Re3  1  0.0  0.0  0.33  1.0

data_LiCo2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   128.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCo2Re
_chemical_formula_sum   'Li2 Co4 Re2'
_cell_volume   92.33
_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  0.0  1.0
  Co  Co1  4  0.27  0.07  0.2  1.0
  Re  Re2  2  0.17  0.5  0.67  1.0

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