data_ZrCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   5.55
_cell_length_c   19.65
_cell_angle_alpha   95.42
_cell_angle_beta   91.21
_cell_angle_gamma   105.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuF3
_chemical_formula_sum   'Zr4 Cu4 F12'
_cell_volume   354.69
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.46  0.4  0.31  1.0
  Zr  Zr1  1  0.36  0.59  0.5  1.0
  Zr  Zr2  1  0.62  0.4  0.66  1.0
  Zr  Zr3  1  0.82  0.55  0.72  1.0
  Cu  Cu4  1  0.67  0.26  0.05  1.0
  Cu  Cu5  1  0.77  0.54  0.32  1.0
  Cu  Cu6  1  0.49  0.19  0.37  1.0
  Cu  Cu7  1  0.7  0.39  0.44  1.0
  F  F8  1  0.46  0.27  0.08  1.0
  F  F9  1  0.49  0.23  0.0  1.0
  F  F10  1  0.03  0.22  0.26  1.0
  F  F11  1  0.94  0.11  0.11  1.0
  F  F12  1  0.79  0.37  0.43  1.0
  F  F13  1  0.11  0.46  0.1  1.0
  F  F14  1  0.12  0.96  0.19  1.0
  F  F15  1  0.44  0.11  0.54  1.0
  F  F16  1  0.01  0.34  0.14  1.0
  F  F17  1  0.5  0.02  0.36  1.0
  F  F18  1  0.97  0.9  0.49  1.0
  F  F19  1  0.81  0.48  0.19  1.0

data_ZrCuF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.55
_cell_length_c   19.65
_cell_angle_alpha   95.42
_cell_angle_beta   91.21
_cell_angle_gamma   105.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuF3
_chemical_formula_sum   'Zr4 Cu4 F12'
_cell_volume   354.69
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.36  0.59  0.5  1.0
  Zr  Zr1  1  0.46  0.4  0.31  1.0
  Zr  Zr2  1  0.62  0.4  0.66  1.0
  Zr  Zr3  1  0.82  0.55  0.72  1.0
  Cu  Cu4  1  0.49  0.19  0.37  1.0
  Cu  Cu5  1  0.67  0.26  0.05  1.0
  Cu  Cu6  1  0.7  0.39  0.44  1.0
  Cu  Cu7  1  0.77  0.54  0.32  1.0
  F  F8  1  0.01  0.34  0.14  1.0
  F  F9  1  0.03  0.22  0.26  1.0
  F  F10  1  0.11  0.46  0.1  1.0
  F  F11  1  0.12  0.96  0.19  1.0
  F  F12  1  0.44  0.11  0.54  1.0
  F  F13  1  0.46  0.27  0.08  1.0
  F  F14  1  0.49  0.23  0.0  1.0
  F  F15  1  0.5  0.02  0.36  1.0
  F  F16  1  0.79  0.37  0.43  1.0
  F  F17  1  0.81  0.48  0.19  1.0
  F  F18  1  0.94  0.11  0.11  1.0
  F  F19  1  0.97  0.9  0.49  1.0

Zr Zr Zr Zr Cu Cu Cu Cu F F F F F F F F F F F F
Zr Zr Zr Zr Cu Cu Cu Cu F F F F F F F F F F F F 0 5 o o o 0 10 o o o 1 12 - o o 1 12 o o o 1 7 - o o 1 7 o o o 1 18 - o o 1 18 o o o 2 3 o o o 4 8 o o o 4 9 o o o 6 17 o o o 7 12 o o o 10 14 o - o 11 16 + o o 11 14 + - o 13 16 o o o 15 18 - - o 16 19 - o o 