data_CoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoF3
_chemical_formula_sum   'Co2 F6'
_cell_volume   88.8
_cell_formula_units_Z   2
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  0.02  0.75  0.1  1.0
  Co  Co1  1  0.0  0.49  0.7  1.0
  F  F2  1  0.0  0.11  0.1  1.0
  F  F3  1  0.8  0.18  0.1  1.0
  F  F4  1  0.2  0.18  0.1  1.0
  F  F5  1  0.83  0.05  0.7  1.0
  F  F6  1  0.22  0.05  0.7  1.0
  F  F7  1  0.02  0.13  0.7  1.0

data_CoF3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.8
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CoF3
_chemical_formula_sum   'Co2 F6'
_cell_volume   88.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.3  0.99  0.37  1.0
  F  F1  2  0.3  0.01  0.01  1.0
  F  F2  2  0.3  0.21  0.94  1.0
  F  F3  2  0.3  0.81  0.94  1.0

Co Co F F F F F F
Co Co F F F F F F 0 4 o + o 0 2 o + o 0 1 o o - 0 1 o o o 0 6 o + - 0 6 o + o 1 3 - o o 1 3 - o + 1 7 o o o 1 5 - o o 2 7 o o - 2 4 o o o 2 3 - o o 3 5 o o - 4 6 o o - 5 7 + o o 6 7 o o o 