data_Co3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.14
_cell_angle_alpha   129.52
_cell_angle_beta   129.52
_cell_angle_gamma   74.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3F
_chemical_formula_sum   'Co3 F1'
_cell_volume   41.08
_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
  Co  Co0  1  0.0  0.76  0.65  1.0
  Co  Co1  1  0.76  0.0  0.65  1.0
  Co  Co2  1  0.0  0.0  0.3  1.0
  F  F3  1  0.0  0.0  0.0  1.0

data_Co3F
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   127.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Co3F
_chemical_formula_sum   'Co6 F2'
_cell_volume   82.17
_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
  Co  Co0  4  0.23  0.12  0.11  1.0
  Co  Co1  2  0.2  0.5  0.7  1.0
  F  F2  2  0.0  0.0  0.0  1.0

Co Co Co F