data_CaTiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   7.77
_cell_angle_alpha   109.87
_cell_angle_beta   109.87
_cell_angle_gamma   72.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiF5
_chemical_formula_sum   'Ca2 Ti2 F10'
_cell_volume   215.95
_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
  Ca  Ca10  1  0.77  0.73  0.76  1.0
  Ca  Ca11  1  0.14  0.27  0.29  1.0
  Ti  Ti12  1  0.0  0.0  0.0  1.0
  Ti  Ti13  1  0.37  0.0  0.52  1.0
  F  F0  1  0.71  0.86  0.83  1.0
  F  F1  1  0.83  0.86  0.69  1.0
  F  F2  1  0.2  0.14  0.21  1.0
  F  F3  1  0.08  0.14  0.36  1.0
  F  F4  1  0.77  0.3  0.76  1.0
  F  F5  1  0.14  0.7  0.29  1.0
  F  F6  1  0.75  0.67  0.74  1.0
  F  F7  1  0.52  0.67  0.83  1.0
  F  F8  1  0.16  0.33  0.31  1.0
  F  F9  1  0.39  0.33  0.22  1.0

data_CaTiF5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   7.77
_cell_angle_alpha   70.13
_cell_angle_beta   70.13
_cell_angle_gamma   72.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiF5
_chemical_formula_sum   'Ca2 Ti2 F10'
_cell_volume   215.95
_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
  Ca  Ca0  1  0.23  0.27  0.76  1.0
  Ca  Ca1  1  0.86  0.73  0.29  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.63  0.0  0.52  1.0
  F  F4  1  0.17  0.14  0.69  1.0
  F  F5  1  0.23  0.7  0.76  1.0
  F  F6  1  0.25  0.33  0.74  1.0
  F  F7  1  0.29  0.14  0.83  1.0
  F  F8  1  0.48  0.33  0.83  1.0
  F  F9  1  0.61  0.67  0.22  1.0
  F  F10  1  0.8  0.86  0.21  1.0
  F  F11  1  0.84  0.67  0.31  1.0
  F  F12  1  0.86  0.3  0.29  1.0
  F  F13  1  0.92  0.86  0.36  1.0

Ca Ca Ti Ti F F F F F F F F F F