data_ScF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   3.35
_cell_angle_alpha   92.47
_cell_angle_beta   92.47
_cell_angle_gamma   124.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScF3
_chemical_formula_sum   'Sc1 F3'
_cell_volume   43.37
_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
  Sc  Sc0  1  0.69  0.49  0.67  1.0
  F  F1  1  0.62  0.8  0.06  1.0
  F  F2  1  0.76  0.8  0.28  1.0
  F  F3  1  0.84  0.95  0.0  1.0

data_ScF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.69
_cell_length_c   3.98
_cell_angle_alpha   62.39
_cell_angle_beta   87.53
_cell_angle_gamma   84.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScF3
_chemical_formula_sum   'Sc1 F3'
_cell_volume   43.37
_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
  Sc  Sc0  1  0.33  0.49  0.2  1.0
  F  F1  1  -0.0  0.95  0.89  1.0
  F  F2  1  0.72  0.8  0.95  1.0
  F  F3  1  0.94  0.8  0.81  1.0

Sc F F F