Two lithium chloroberyllo(phosphate/arsenate) sodalites: Li~4~Cl(BePO~4~)~3~ and Li~4~Cl(BeAsO~4~)~3~
Harrison, William T. A.; Gier, Thurman E.; Stucky, Galen D.; Acta Crystallographica Section C 50 (1994) 471–473; doi:10.1107/S0108270193009692

data_2009594
_publ_section_title
;
 Two lithium chloroberyllo(phosphate/arsenate) sodalites:
 Li~4~Cl(BePO~4~)~3~ and Li~4~Cl(BeAsO~4~)~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              471
_journal_page_last               473
_journal_paper_doi               10.1107/S0108270193009692
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'Li4 Cl(BeAsO4)3'
_chemical_formula_sum            'As3 Be3 Cl Li4 O12'
_chemical_formula_weight         507.01
_chemical_name_common            'lithuim chloro berylloarsenate sodalite'
_chemical_name_systematic
;
Tetralithium chloro tecto-trikis(beryllatoarsenate)
;
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.23685(8)
_cell_length_b                   8.23685(8)
_cell_length_c                   8.23685(8)
_cell_measurement_temperature    298(2)
_cell_volume                     558.835(9)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
'GSAS, with local modifications (Larson & Von Dreele, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Scintag PAD-X powder diffractometer'
_diffrn_measurement_method       '\q/\q powder scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Copper K\a'
_exptl_absorpt_coefficient_mu    13.688
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.013
_exptl_crystal_F_000             472
_refine_diff_density_max         0.9
_refine_diff_density_min         -0.5
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     24
_refine_ls_number_reflns         200
_refine_ls_number_restraints     0
_refine_ls_shift/esd_max         <0.01
_refine_ls_shift/esd_mean        <0.01
_refine_ls_structure_factor_coef 'powder data points'
_refine_ls_weighting_details     'w = 1/[\s(y)]^2^'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            br1052.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        558.83(2)
_cod_original_sg_symbol_H-M      'P -4 3 n '
_cod_original_formula_sum        'As3 Be3 Cl1 Li4 O12'
_cod_database_code               2009594