data_KBF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.13
_cell_length_c   5.3
_cell_angle_alpha   96.96
_cell_angle_beta   115.99
_cell_angle_gamma   114.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBF4
_chemical_formula_sum   'K1 B1 F4'
_cell_volume   105.72
_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
  K  K0  1  0.91  0.83  0.83  1.0
  B  B1  1  0.31  0.58  0.67  1.0
  F  F2  1  0.37  0.23  0.25  1.0
  F  F3  1  0.8  0.69  0.0  1.0
  F  F4  1  0.8  0.64  0.24  1.0
  F  F5  1  0.98  0.04  0.61  1.0

data_KBF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.09
_cell_length_b   5.13
_cell_length_c   5.3
_cell_angle_alpha   96.96
_cell_angle_beta   115.99
_cell_angle_gamma   114.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBF4
_chemical_formula_sum   'K1 B1 F4'
_cell_volume   105.72
_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
  K  K0  1  0.91  0.83  0.83  1.0
  B  B1  1  0.31  0.58  0.67  1.0
  F  F2  1  0.37  0.23  0.25  1.0
  F  F3  1  0.8  0.69  0.0  1.0
  F  F4  1  0.8  0.64  0.24  1.0
  F  F5  1  0.98  0.04  0.61  1.0

K B F F F F
K B F F F F 0 3 o o + 0 1 o o o 0 2 + + + 0 5 o + o 1 5 - o o 1 3 o o + 1 2 o o o 2 3 - - o 2 4 o o o 3 4 o o o 