
#=======================================================================
data_(I)
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 'F1 Li1 Na1 Ni1 O4 P1'
_chemical_formula_structural             'F1 Li1 Na1 Ni1 O4 P1'
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'F1 Li1 Na1 Ni1 O4 P1'
_chemical_formula_weight                 202.6
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'P 1 21/c 1'
_symmetry_space_group_name_Hall          '-P 2ybc'
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -x,y+1/2,-z+1/2
 3   -x,-y,-z
 4   x,-y+1/2,z+1/2
_cell_length_a                           6.772(4)
_cell_length_b                           11.154(6)
_cell_length_c                           5.021(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90.00(2)
_cell_angle_gamma                        90
_cell_volume                             379.3(4)
_cell_formula_units_Z                    4

_cell_measurement_reflns_used            3622
_cell_measurement_theta_min              3.01
_cell_measurement_theta_max              27.47
_cell_measurement_temperature            293(1)
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.5466
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     392

_exptl_absorpt_coefficient_mu            5.568
_exptl_crystal_description               sphere
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  0.05
_exptl_crystal_colour                    yellow
_exptl_absorpt_correction_type           sphere
_exptl_absorpt_process_details
 'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_absorpt_correction_T_min          0.6602
_exptl_absorpt_correction_T_max          0.6646

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293(1)
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'Rigaku R-AXIS RAPID'
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               'multi scan'

_diffrn_reflns_number                    3622
_diffrn_reflns_theta_min                 3.01
_diffrn_reflns_theta_max                 27.47
_diffrn_reflns_theta_full                27.47
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0316
_diffrn_reflns_av_sigmaI/netI            0.0328
_diffrn_reflns_limit_h_min               -8
_diffrn_reflns_limit_h_max               8
_diffrn_reflns_limit_k_min               -14
_diffrn_reflns_limit_k_max               14
_diffrn_reflns_limit_l_min               -6
_diffrn_reflns_limit_l_max               6
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     868
_reflns_number_gt                        867
_reflns_threshold_expression             'I>0σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0228
_refine_ls_wR_factor_gt                  0.0630
_refine_ls_R_factor_all                  0.0229
_refine_ls_wR_factor_ref                 0.0630
_refine_ls_goodness_of_fit_ref           1.18
_refine_ls_goodness_of_fit_gt            1.18
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 868
_refine_ls_number_parameters             83
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0012959999I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0005
_refine_ls_shift/su_mean                 0.0000
_refine_diff_density_max                 1.20
_refine_diff_density_min                 -1.18
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Na   0.036   0.025
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Li   0.000   0.000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ni   0.339   1.112
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 P    0.102   0.094
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.011   0.006
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 F    0.017   0.010
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Na Na 0.5099(2) 0.16529(11) 0.7480(3) Uani 0.0149(5) 4 1 d . . .
  Li Li -0.2537(8) 0.0823(4) 0.2344(15) Uani 0.0062(15) 4 1 d . . .
  Ni Ni -0.01963(7) 0.17231(3) 0.76617(9) Uani 0.00562(13) 4 1 d . . .
  P P 0.24213(13) 0.41794(6) 0.7742(2) Uani 0.0049(2) 4 1 d . . .
  O1 O -0.5461(3) 0.12388(19) 0.2372(5) Uani 0.0118(6) 4 1 d . . .
  O2 O 0.1029(4) 0.32913(19) 0.6364(5) Uani 0.0100(7) 4 1 d . . .
  O3 O 0.1937(4) 0.07442(18) 0.5745(5) Uani 0.0086(7) 4 1 d . . .
  O4 O 0.2160(4) -0.04105(18) 0.1445(4) Uani 0.0085(6) 4 1 d . . .
  F F -0.2096(3) 0.21364(17) 0.4652(3) Uani 0.0102(5) 4 1 d . . .



#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Na O1 . 1_655 2.633(4) yes
  Na O1 . 1_656 2.528(4) yes
  Na O1 . 4_655 2.383(4) yes
  Na O3 . . 2.524(3) yes
  Na O4 . 3_656 2.379(3) yes
  Na F . 1_655 2.433(3) yes
  Na F . 4_655 2.574(3) yes
  Li O1 . . 2.034(6) yes
  Li O2 . 4_554 2.656(6) yes
  Li O3 . 3_556 2.035(6) yes
  Li O4 . 3_555 1.974(8) yes
  Li F . . 1.892(6) yes
  Li F . 4_554 2.664(6) yes
  Ni O2 . . 2.043(3) yes
  Ni O2 . 4_555 2.036(3) yes
  Ni O3 . . 2.051(3) yes
  Ni O4 . 3_556 2.028(3) yes
  Ni F . . 2.038(2) yes
  Ni F . 4_555 2.067(2) yes
  P O1 . 4_655 1.519(3) yes
  P O2 . . 1.532(3) yes
  P O3 . 4_555 1.546(3) yes
  P O4 . 4_555 1.530(3) yes

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 Na O1 1_655 . 1_656 153.21(9) yes
  O1 Na O1 1_655 . 4_655 97.36(9) yes
  O1 Na O3 1_655 . . 58.09(8) yes
  O1 Na O4 1_655 . 3_656 103.38(9) yes
  O1 Na F 1_655 . 1_655 65.35(8) yes
  O1 Na F 1_655 . 4_655 127.67(8) yes
  O1 Na O1 1_656 . 4_655 100.28(9) yes
  O1 Na O3 1_656 . . 97.74(9) yes
  O1 Na O4 1_656 . 3_656 77.88(8) yes
  O1 Na F 1_656 . 1_655 136.45(9) yes
  O1 Na F 1_656 . 4_655 78.16(8) yes
  O1 Na O3 4_655 . . 104.68(9) yes
  O1 Na O4 4_655 . 3_656 134.78(10) yes
  O1 Na F 4_655 . 1_655 83.81(8) yes
  O1 Na F 4_655 . 4_655 67.00(8) yes
  O3 Na O4 . . 3_656 120.43(9) yes
  O3 Na F . . 1_655 123.39(9) yes
  O3 Na F . . 4_655 169.50(9) yes
  O4 Na F 3_656 . 1_655 69.64(9) yes
  O4 Na F 3_656 . 4_655 68.48(9) yes
  F Na F 1_655 . 4_655 63.54(8) yes
  O1 Li O2 . . 4_554 143.3(2) yes
  O1 Li O3 . . 3_556 112.8(3) yes
  O1 Li O4 . . 3_555 100.7(3) yes
  O1 Li F . . . 88.4(2) yes
  O1 Li F . . 4_554 85.28(19) yes
  O2 Li O3 4_554 . 3_556 103.0(2) yes
  O2 Li O4 4_554 . 3_555 77.9(2) yes
  O2 Li F 4_554 . . 71.42(18) yes
  O2 Li F 4_554 . 4_554 59.07(13) yes
  O3 Li O4 3_556 . 3_555 103.2(2) yes
  O3 Li F 3_556 . . 110.2(4) yes
  O3 Li F 3_556 . 4_554 161.9(3) yes
  O4 Li F 3_555 . . 138.6(3) yes
  O4 Li F 3_555 . 4_554 72.3(2) yes
  F Li F . . 4_554 68.36(15) yes
  O2 Ni O2 . . 4_555 97.60(10) yes
  O2 Ni O3 . . . 91.15(10) yes
  O2 Ni O4 . . 3_556 162.76(10) yes
  O2 Ni F . . . 79.99(9) yes
  O2 Ni F . . 4_555 83.11(10) yes
  O2 Ni O3 4_555 . . 97.88(11) yes
  O2 Ni O4 4_555 . 3_556 93.42(10) yes
  O2 Ni F 4_555 . . 159.46(9) yes
  O2 Ni F 4_555 . 4_555 79.46(9) yes
  O3 Ni O4 . . 3_556 100.46(10) yes
  O3 Ni F . . . 102.55(9) yes
  O3 Ni F . . 4_555 173.25(9) yes
  O4 Ni F 3_556 . . 85.03(9) yes
  O4 Ni F 3_556 . 4_555 85.94(9) yes
  F Ni F . . 4_555 80.00(8) yes
  O1 P O2 4_655 . . 109.09(14) yes
  O1 P O3 4_655 . 4_555 109.66(14) yes
  O1 P O4 4_655 . 4_555 109.43(14) yes
  O2 P O3 . . 4_555 110.21(14) yes
  O2 P O4 . . 4_555 108.48(14) yes
  O3 P O4 4_555 . 4_555 109.95(12) yes

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


