data_CsScCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   122.21
_cell_angle_beta   119.27
_cell_angle_gamma   88.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsScCuF6
_chemical_formula_sum   'Cs2 Sc2 Cu2 F12'
_cell_volume   310.78
_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
  Cs  Cs0  1  0.0  0.93  0.69  1.0
  Cs  Cs1  1  0.69  0.93  0.77  1.0
  Sc  Sc2  1  0.0  0.86  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cu  Cu4  1  0.16  0.93  0.73  1.0
  Cu  Cu5  1  0.84  0.93  0.73  1.0
  F  F6  1  0.0  0.79  0.69  1.0
  F  F7  1  0.69  0.93  0.11  1.0
  F  F8  1  0.2  0.45  0.15  1.0
  F  F9  1  0.49  0.27  0.69  1.0
  F  F10  1  0.8  0.45  0.15  1.0
  F  F11  1  0.2  0.41  0.15  1.0
  F  F12  1  0.69  0.07  0.77  1.0
  F  F13  1  0.0  0.93  0.35  1.0
  F  F14  1  0.49  0.41  0.31  1.0
  F  F15  1  0.2  0.59  0.77  1.0
  F  F16  1  0.89  0.41  0.31  1.0
  F  F17  1  0.49  0.45  0.31  1.0

data_CsScCuF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.38
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   60.73
_cell_angle_beta   61.11
_cell_angle_gamma   61.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsScCuF6
_chemical_formula_sum   'Cs2 Sc2 Cu2 F12'
_cell_volume   310.78
_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
  Cs  Cs0  1  0.93  0.0  0.76  1.0
  Cs  Cs1  1  0.93  0.31  0.84  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.86  -0.0  0.14  1.0
  Cu  Cu4  1  0.93  0.16  0.8  1.0
  Cu  Cu5  1  0.93  0.84  0.8  1.0
  F  F6  1  0.07  0.31  0.69  1.0
  F  F7  1  0.27  0.51  0.42  1.0
  F  F8  1  0.41  0.11  0.9  1.0
  F  F9  1  0.41  0.51  0.9  1.0
  F  F10  1  0.41  0.8  0.74  1.0
  F  F11  1  0.45  0.2  0.7  1.0
  F  F12  1  0.45  0.51  0.86  1.0
  F  F13  1  0.45  0.8  0.7  1.0
  F  F14  1  0.59  0.8  0.18  1.0
  F  F15  1  0.79  0.0  0.9  1.0
  F  F16  1  0.93  0.0  0.42  1.0
  F  F17  1  0.93  0.31  0.18  1.0

Cs Cs Sc Sc Cu Cu F F F F F F F F F F F F