Li~1.14~Nb~0.93~Sc~0.67~Cr~0.40~(PO~4~)~3~
Rivier, S.; Angenault, J.; Couturier, J.-C.; Robert, F.; Quarton, M.; Acta Crystallographica Section C 51 (1995) 1735–1737; doi:10.1107/S0108270195003088

data_2003885
_publ_section_title
;
 Li~1.14~Nb~0.93~Sc~0.67~Cr~0.40~(PO~4~)~3~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1735
_journal_page_last               1737
_journal_paper_doi               10.1107/S0108270195003088
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Li1.14 Nb0.93 Sc0.67 Cr0.40 P3 O12'
_chemical_formula_sum            'Cr0.4 Li1.14 Nb0.93 O12 P3 Sc0.67'
_chemical_formula_weight         430.17
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'IntTabIV, Table 2.2A'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.641(1)
_cell_length_b                   8.760(1)
_cell_length_c                   24.335(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16
_cell_volume                     1842.0(4)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2678
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.102
_exptl_crystal_description
'parallelepiped limited by {100}, {010} and {001} forms'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.6
_refine_diff_density_min         -0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.54
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1910
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1910
_reflns_number_total             2678
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1115.cif
_cod_data_source_block           du1115a
_cod_depositor_comments
;
Added _atom_site_type_symbol and _atom_site_occupancy to
the atoms loop to complete the structure as from the reference 

Luca Lutterotti 3/5/2013

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1842.0(7)
_cod_original_formula_sum        'Li1.14 Nb0.93 Sc0.67 Cr0.40 P3 O12'
_cod_database_code               2003885