data_global
_amcsd_formula_title 'Ba5 Cl Cu4 F17'
loop_
_publ_author_name
'Fompeyrine J'
'Nazabal V'
'Darriet J'
'Courbion G'
_journal_name_full 'European Journal of Solid State and Inorganic Chemistry'
_journal_volume 32 
_journal_year 1995
_journal_page_first 977
_journal_page_last 995
_publ_section_title
;
 Ba5 Cu4 F17 Cl: a new copper chlorofluoride with chains structure.
 Structural and magnetic properties
 _cod_database_code 1000397
;
_database_code_amcsd 0012600
_chemical_formula_sum 'Ba5 Cu4 Cl F17'
_cell_length_a 10.731
_cell_length_b 10.731
_cell_length_c 12.803
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1276.800
_exptl_crystal_density_diffrn      5.069
_symmetry_space_group_name_H-M 'P -6 2 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,z'
  '-x+y,-x,-z'
  'y,x,-z'
  '-y,x-y,z'
  'x-y,-y,z'
  'x,y,-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  'y,x,z'
  '-y,x-y,-z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1   0.75710   0.00000   0.00000
Ba2   0.33333   0.66667   0.16230
Ba3   0.26900   0.00000   0.69280
Ba4   0.33333   0.66667   0.50000
Cu1   0.42380   0.00000   0.00000
Cu2   0.75820   0.00000   0.50000
Cu3   0.59690   0.00000   0.26480
Cl1   0.00000   0.00000   0.50000
Cl2   0.00000   0.00000   0.83450
F1   0.57260   0.14490   0.33580
F2   0.75890   0.14600   0.18840
F3   0.63220   0.79590   0.50000
F4   0.43220   0.00000   0.14900
F5   0.77080   0.00000   0.35570
F6   0.53090   0.36860   0.00000
F7   0.24590   0.00000   0.00000
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
Ba1 0.00840 0.00870 0.01150 0.00440 0.00000 0.00000
Ba2 0.00980 0.00980 0.00760 0.00490 0.00000 0.00000
Ba3 0.01040 0.00910 0.01100 0.00460 -0.00170 0.00000
Ba4 0.01090 0.01090 0.00640 0.00540 0.00000 0.00000
Cu1 0.01310 0.02380 0.00580 0.01200 0.00000 0.00000
Cu2 0.01580 0.00900 0.00710 0.00450 0.00000 0.00000
Cu3 0.00880 0.00790 0.00880 0.00400 0.00070 0.00000
Cl1 0.01290 0.01290 0.04210 0.00640 0.00000 0.00000
Cl2 0.01690 0.01690 0.01830 0.00840 0.00000 0.00000
F1 0.02020 0.01300 0.01620 0.00830 0.00030 -0.00170
F2 0.01190 0.01300 0.01320 0.00570 0.00030 0.00180
F3 0.01180 0.01070 0.01840 0.00150 0.00000 0.00000
F4 0.02070 0.03210 0.00880 0.01600 0.00360 0.00000
F5 0.02080 0.02100 0.00590 0.01050 -0.00120 0.00000
F6 0.01350 0.01500 0.01190 0.01150 0.00000 0.00000
F7 0.01600 0.01960 0.02210 0.00980 0.00000 0.00000