data_global _chemical_name_mineral 'Colquiriite' loop_ _publ_author_name 'Bolotina N B' 'Maksimov B A' 'Simonov V I' 'Derzhavin S I' 'Uvarova T V' 'Apollonov V V' _journal_name_full 'Crystallography Reports' _journal_volume 38 _journal_year 1993 _journal_page_first 446 _journal_page_last 450 _publ_section_title ; Atomic structure and spectral properties of LiCaAlF6:Cr3+ single crystals Sample: LiCaAlF6:Cr3+ ; _database_code_amcsd 0012341 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca Li Al F6' _cell_length_a 5.008 _cell_length_b 5.008 _cell_length_c 9.642 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 209.424 _exptl_crystal_density_diffrn 2.981 _symmetry_space_group_name_H-M 'P -3 1 c' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,-y,1/2+z' 'y,-x+y,-z' '-y,-x,1/2-z' '-x+y,-x,z' '-x,-x+y,1/2+z' '-x,-y,-z' '-x+y,y,1/2-z' '-y,x-y,z' 'y,x,1/2+z' 'x-y,x,-z' 'x,x-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.00000 0.00000 0.00000 0.00803 Li 0.33333 0.66667 0.25000 0.01721 Al 0.66667 0.33333 0.25000 0.00650 F 0.37680 0.03100 0.14340 0.01184 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca 0.00950 0.00950 0.00130 0.00480 0.00000 0.00000 Li 0.01540 0.01540 0.00470 0.00770 0.00000 0.00000 Al 0.00680 0.00680 0.00140 0.00340 0.00000 0.00000 F 0.01230 0.01050 0.00260 0.00430 -0.00230 -0.00070