data_1000091
_chemical_name_systematic          'Calcium lutetium fluoride (2.03/.97/7)'
_chemical_formula_structural       'Ca2.028 Lu0.972 F7'
_chemical_formula_sum              'Ca2.028 F7 Lu.972'
_publ_section_title
;
Short-range order in the anion-excess fluorite-related
Ca~0.68~Ln~0.32~F~2.32~ solid solutions: EXAFS study of the Ln^3+^
environment
;
loop_
_publ_author_name
  'Laval, J P'
  'Abaouz, A'
  'Frit, B'
  'Le Bail, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    85
_journal_year                      1990
_journal_page_first                133
_journal_page_last                 143
_cell_length_a                     8.6633(3)
_cell_length_b                     8.6633(3)
_cell_length_c                     16.5252(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1240.3
_cell_formula_units_Z              10
_symmetry_space_group_name_H-M     'I 4/m'
_symmetry_Int_Tables_number        87
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-y,x,z'
  'y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Lu3+   3.000
  F1-   -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ca1   Ca2+  16 i 0.3849(6) 0.1944(7) 0.1633(3) 0.994(4)  0 d
  Lu1   Lu3+  16 i 0.3849(6) 0.1944(7) 0.1633(3) 0.006(4)  0 d
  Ca2   Ca2+   2 b 0. 0. 0.5 0.87(1)  0 d
  Lu2   Lu3+   2 b 0. 0. 0.5 0.13(1)  0 d
  Lu3   Lu3+   8 h 0.1076(3) 0.3106(3) 0. 0.78(1)  0 d
  Ca3   Ca2+   8 h 0.1076(3) 0.3106(3) 0. 0.22(1)  0 d
  Lu4   Lu3+   4 e 0. 0. 0.1804(2) 0.78(1)  0 d
  Ca4   Ca2+   4 e 0. 0. 0.1804(2) 0.22(1)  0 d
  F1    F1-   16 i 0.292(2) 0.421(1) 0.0760(6) 1.  0 d
  F2    F1-   16 i 0.082(2) 0.228(1) 0.1278(7) 1.  0 d
  F3    F1-    8 h 0.304(2) 0.155(2) 0. 1.  0 d
  F4    F1-    8 g 0. 0.5 0.0811(9) 1.  0 d
  F5    F1-    2 a 0. 0. 0. 1.  0 d
  F6    F1-   16 i 0.296(2) 0.400(1) 0.2383(6) 1.  0 d
  F7    F1-    4 d 0. 0.5 0.25 1.  0 d
_refine_ls_R_factor_all            0.05