data_global
_chemical_name_mineral 'Naquite'
loop_
_publ_author_name
'Vocadlo L'
'Knight K S'
'Price G D'
'Wood I G'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 29 
_journal_year 2002
_journal_page_first 132
_journal_page_last 139
_publ_section_title
;
 Thermal expansion and crystal structure of FeSi between 4 and 1173 K
 determined by time-of-flight neutron powder diffraction
 Sample: T = 300 K, epsilon FeSi phase
;
_database_code_amcsd 0008632
_chemical_formula_sum 'Fe Si'
_cell_length_a 4.55070
_cell_length_b 4.55070
_cell_length_c 4.55070
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 94.240
_exptl_crystal_density_diffrn      5.916
_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
Fe   0.13652   0.13652   0.13652
Si  -0.15760  -0.15760  -0.15760