data_LiCoF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   28.92
_cell_angle_beta   28.92
_cell_angle_gamma   28.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoF2
_chemical_formula_sum   'Li1 Co1 F2'
_cell_volume   39.26
_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  0.26  1.0
  F  F2  1  0.0  0.0  0.16  1.0
  F  F3  1  0.0  0.0  0.35  1.0

data_LiCoF2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   2.87
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   106.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCoF2
_chemical_formula_sum   'Li2 Co2 F4'
_cell_volume   78.53
_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  2  0.0  0.0  0.74  1.0
  F  F2  2  0.0  0.0  0.65  1.0
  F  F3  2  0.0  0.0  0.84  1.0

Li Co F F
Li Co F F 0 2 o o o 1 2 o o o 1 3 o o o 