data_global
_amcsd_formula_title 'Mn66Ni20Si14'
loop_
_publ_author_name
'Shoemaker C B'
'Shoemaker D P'
'Hopkins T E'
'Yindepit S'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 34 
_journal_year 1978
_journal_page_first 3573
_journal_page_last 3576
_publ_section_title
;
 Refinement of the structure of beta-manganese and of related phase in the
 Mn-Ni-Si system
;
_database_code_amcsd 0009652
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mn3.28 Ni1.01 Si.71'
_cell_length_a 6.292
_cell_length_b 6.292
_cell_length_c 6.292
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 249.096
_exptl_crystal_density_diffrn      6.917
_symmetry_space_group_name_H-M 'P 21 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1   0.12370   0.20302   0.45276   1.00000
Ni2   0.68551   0.68551   0.68551   0.72000
Mn2   0.68551   0.68551   0.68551   0.28000
Si3   0.06383   0.06383   0.06383   0.71000
Ni3   0.06383   0.06383   0.06383   0.29000
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
Mn1 0.02096 0.01093 0.01087 0.00381 -0.00325 -0.00185
Ni2 0.00911 0.01083 0.01083 0.01083 -0.00024 -0.00024
Mn2 0.00353 0.01083 0.01083 0.01083 -0.00024 -0.00024
Si3 0.00899 0.00760 0.00760 0.00760 0.00008 0.00008
Ni3 0.00367 0.00760 0.00760 0.00760 0.00008 0.00008