A New Form of Lithium Zinc Phosphate with an Ordered Phenakite Structure, LiZnPO~4~
Bu, X.; Gier, T. E.; Stucky, G. D.; Acta Crystallographica Section C 52 (1996) 1601–1603; doi:10.1107/S0108270195015940

data_2005099
_publ_section_title
;
 A New Form of Lithium Zinc Phosphate with an Ordered Phenakite
 Structure, LiZnPO~4~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1601
_journal_page_last               1603
_journal_paper_doi               10.1107/S0108270195015940
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Li Zn P O4 '
_chemical_formula_structural     'Li Zn P O4'
_chemical_formula_sum            'Li O4 P Zn'
_chemical_formula_weight         167.29
_chemical_name_common            'Lithium Zinc Phosphate'
_chemical_name_systematic        ?
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   13.628(3)
_cell_length_b                   13.628(3)
_cell_length_c                   9.096(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.00
_cell_measurement_theta_min      5.00
_cell_volume                     1463.0(6)
_computing_cell_refinement       UCLACCP
_computing_data_collection       'UCLACCP (Strouse, 1991)'
_computing_data_reduction        UCLACCP
_computing_molecular_graphics    ATOMS
_computing_publication_material  NRCVAX
_computing_structure_refinement
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_structure_solution    'SHELXS86 (Sheldrick, (1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Huber four circle'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            481
_diffrn_reflns_theta_max         22.45
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.06
_exptl_absorpt_correction_T_max  0.260
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type
'empirical using psi scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    3.418
_exptl_crystal_description       'translucent rhombohedron'
_exptl_crystal_F_000             1440.0
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.99
_refine_ls_extinction_coef       6.3(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     77
_refine_ls_number_reflns         424
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.034
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          424
_reflns_number_total             428
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            br1128.cif
_cod_data_source_block           One
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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        1463.0(5)
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Li Zn P O4 '
_cod_database_code               2005099