scripts/cif_cod_check: tests/cases/cif_cod_check_072.inp data_2000373: WARNING, the space group symmetry operation list was not provided.
scripts/cif_cod_check: tests/cases/cif_cod_check_072.inp data_2000373: NOTE, data item '_refine_ls_R_factor_obs' value '0.15' is > 0.13.
scripts/cif_cod_check: tests/cases/cif_cod_check_072.inp data_2000373: NOTE, data item '_refine_ls_goodness_of_fit_obs' value '5.05' lies outside the range [0.89, 3.9].
scripts/cif_cod_check: tests/cases/cif_cod_check_072.inp data_2000373: ERROR, data item '_refine_ls_shift/esd_max' value '0.57' is > 0.2.
scripts/cif_cod_check: tests/cases/cif_cod_check_072.inp data_2000373: WARNING, data item '_refine_ls_wR_factor_obs' value '0.36' is > 0.35.
scripts/cif_cod_check: tests/cases/cif_cod_check_072.inp: NOTE, 2 NOTE(s) encountered.
scripts/cif_cod_check: tests/cases/cif_cod_check_072.inp: NOTE, 2 WARNING(s) encountered.
scripts/cif_cod_check: tests/cases/cif_cod_check_072.inp: ERROR, 1 ERROR(s) encountered -- die on ERROR(s) requested.
