data_global
_amcsd_formula_title 'BaMo6S8'
loop_
_publ_author_name
'Kubel F'
'Yvon K'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 46 
_journal_year 1990
_journal_page_first 181
_journal_page_last 186
_publ_section_title
;
 Structural phase transitions in Chevrel phases containing divalent
 metal cations. II. Structure refinement of triclinic EuMo6S8 and BaMo6S8
 at low temperature
 Sample: T = 177 K
;
_database_code_amcsd 0010096
_chemical_formula_sum 'Ba Mo6 S8'
_cell_length_a 6.6441
_cell_length_b 6.6441
_cell_length_c 6.6441
_cell_angle_alpha 88.562
_cell_angle_beta 88.562
_cell_angle_gamma 88.562
_cell_volume 293.025
_exptl_crystal_density_diffrn      5.494
_symmetry_space_group_name_H-M 'R -3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-z,-x,-y'
  'y,z,x'
  '-x,-y,-z'
  'z,x,y'
  '-y,-z,-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba   0.00000   0.00000   0.00000
Mo   0.23479   0.56589   0.41741
S1   0.12330   0.39070   0.73650
S2   0.25120   0.25120   0.25120
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
Ba 0.00990 0.00990 0.00990 -0.00247 -0.00247 -0.00247
Mo 0.00760 0.00660 0.00640 -0.00150 -0.00110 -0.00100
S1 0.00750 0.01140 0.01110 -0.00210 -0.00080 -0.00070
S2 0.01060 0.01060 0.01060 -0.00240 -0.00240 -0.00240