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