data_1101164
_journal_name_full   'unknown'
_publ_section_title
;
Ae2F2Sb2X4 (Ae= Sr, Ba) new members of the homologous series Ae2F2M1+xX3+x des
;
loop_
_publ_author_name
 'Kabbour, Houria'
'Cario, Laurent'
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-y+1/2,x,z'
'-x+1/2,-y+1/2,z'
'y,-x+1/2,z'
'-x+1/2,y,z'
'y,x,z'
'x,-y+1/2,z'
'-y+1/2,-x+1/2,z'
'-x,-y,-z'
'y+1/2,-x,-z'
'x+1/2,y+1/2,-z'
'-y,x+1/2,-z'
'x+1/2,-y,-z'
'-y,-x,-z'
'-x,y+1/2,-z'
'y+1/2,x+1/2,-z'
_cell_length_a  4.19264(10)
_cell_length_b  4.19264(10)
_cell_length_c  14.2145(4)
_cell_angle_alpha  90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma  90.00000
_cell_volume  249.866(11)
_cell_formula_units_Z  ?
_pd_proc_ls_prof_R_factor  2.7761
_pd_proc_ls_prof_wR_factor  3.8695
_pd_proc_ls_prof_cR_factor  13.7637
_pd_proc_ls_prof_cwR_factor  11.8787
_refine_ls_R_I_factor  4.7920
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
 Sr  0.25000  0.25000  0.59682(13) 0.0134(8)  1.00000  Uiso Sr
 Sb  0.25000  0.25000  0.13613(11) 0.0194(6)  1.00000  Uiso Sb
 Se1  0.25000  0.25000  0.31333(13) 0.0083(8)  1.00000  Uiso Se
 Se2  0.25000  0.25000  0.88140(18) 0.0448(12)  1.00000  Uiso Se
 F  0.75000  0.25000  0.50000  0.039(4)  1.00000  Uiso F
_journal_name_full   'unknown'
_chemical_name_common
'Copper Molybdenum Selenide'
_chemical_formula_sum 'Cu4 Mo6 Se8'
_chemical_formula_weight  1461.48
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.50749(12) 0.01252(12) 0.25809(11) 0.0050(2) Uani 1 1 d . . .
Mo2 Mo 0.42248(12) 0.28302(12) 0.45298(11) 0.00481(19) Uani 1 1 d . . .
Mo3 Mo 0.78337(12) 0.07798(12) 0.41225(11) 0.0049(2) Uani 1 1 d . . .
Cu1 Cu 0.2111(2) 0.0299(2) 0.07090(18) 0.0140(3) Uani 1 1 d . . .
Cu2 Cu 0.4713(2) 0.70229(19) 0.08538(18) 0.0136(3) Uani 1 1 d . . .
Se1 Se 0.13778(15) 0.18491(14) 0.77033(13) 0.0058(2) Uani 1 1 d . . .
Se2 Se 0.16570(15) 0.22193(14) 0.29415(13) 0.0056(2) Uani 1 1 d . . .
Se3 Se 0.29109(15) 0.66853(14) 0.40417(13) 0.0060(2) Uani 1 1 d . . .
Se4 Se 0.69971(14) 0.36794(14) 0.13141(13) 0.0066(2) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0049(4) 0.0058(4) 0.0047(4) -0.0027(3) -0.0007(3) -0.0005(3)
Mo2 0.0051(4) 0.0053(4) 0.0042(4) -0.0018(3) -0.0010(3) -0.0009(3)
Mo3 0.0047(4) 0.0054(4) 0.0046(4) -0.0019(3) -0.0005(3) -0.0010(3)
Cu1 0.0132(7) 0.0218(7) 0.0106(7) -0.0094(6) -0.0039(5) 0.0010(6)
Cu2 0.0211(8) 0.0109(6) 0.0089(7) -0.0029(5) -0.0043(6) -0.0009(5)
Se1 0.0061(5) 0.0067(5) 0.0048(5) -0.0025(4) -0.0008(4) -0.0007(4)
Se2 0.0056(5) 0.0062(5) 0.0051(5) -0.0020(4) -0.0008(4) -0.0011(4)
Se3 0.0063(5) 0.0048(4) 0.0074(5) -0.0023(4) -0.0020(4) -0.0008(4)
Se4 0.0063(5) 0.0066(5) 0.0054(5) -0.0003(4) -0.0006(4) -0.0020(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Se2 2.5897(12) . ?
Mo1 Se4 2.6029(13) . ?
Mo1 Se3 2.6122(13) 1_545 ?
Mo1 Se1 2.6225(12) 2_656 ?
Mo1 Mo2 2.6372(11) 2_656 ?
Mo1 Mo3 2.6555(12) . ?
Mo1 Mo3 2.6818(12) 2_656 ?
Mo1 Mo2 2.6958(11) . ?
Mo1 Cu2 2.7478(15) 2_665 ?
Mo1 Cu1 2.8013(15) . ?
Mo1 Cu1 2.8201(15) 2_655 ?
Mo1 Cu2 2.9348(15) 1_545 ?
Mo2 Se2 2.5618(13) . ?
Mo2 Se1 2.5960(13) . ?
Mo2 Se4 2.5965(13) . ?
Mo2 Se3 2.6115(13) 2_666 ?
Mo2 Se3 2.6319(12) . ?
Mo2 Mo1 2.6372(11) 2_656 ?
Mo2 Mo3 2.6751(12) 2_656 ?
Mo2 Mo3 2.6814(11) . ?
Mo3 Se3 2.5329(12) 2_666 ?
Mo3 Se1 2.5809(12) 2_656 ?
Mo3 Se4 2.6121(12) . ?
Mo3 Se2 2.6316(12) 2_656 ?
Mo3 Se2 2.6368(13) 1_655 ?
Mo3 Mo2 2.6751(12) 2_656 ?
Mo3 Mo1 2.6818(12) 2_656 ?
Cu1 Se1 2.4482(15) 1_554 ?
Cu1 Se2 2.4641(16) . ?
Cu1 Se1 2.6386(17) 2_556 ?
Cu1 Cu2 2.6718(19) 2_665 ?
Cu1 Cu2 2.7011(17) 1_545 ?
Cu1 Mo1 2.8201(15) 2_655 ?
Cu2 Se3 2.4021(16) . ?
Cu2 Se4 2.5217(16) 2_665 ?
Cu2 Se4 2.6124(15) . ?
Cu2 Cu1 2.6718(19) 2_665 ?
Cu2 Cu1 2.7011(17) 1_565 ?
Cu2 Mo1 2.7478(15) 2_665 ?
Cu2 Mo1 2.9348(16) 1_565 ?
Se1 Cu1 2.4482(15) 1_556 ?
Se1 Mo3 2.5809(12) 2_656 ?
Se1 Mo1 2.6225(12) 2_656 ?
Se1 Cu1 2.6386(17) 2_556 ?
Se2 Mo3 2.6316(12) 2_656 ?
Se2 Mo3 2.6368(13) 1_455 ?
Se3 Mo3 2.5329(12) 2_666 ?
Se3 Mo2 2.6115(13) 2_666 ?
Se3 Mo1 2.6122(13) 1_565 ?
Se4 Cu2 2.5217(16) 2_665 ?