data_9000063
_chemical_name 'Klockmannite'
loop_
_publ_author_name
'Berry L G'
_journal_name_full "American Mineralogist"
_journal_volume 39
_journal_year 1954
_journal_page_first 504
_journal_page_last 509
_publ_section_title
;
 The crystal structure of covellite, CuS and klockmannite, CuSe
;
_chemical_formula_sum 'Cu Se'
_cell_length_a 3.938
_cell_length_b 3.938
_cell_length_c 17.25
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 231.671
_symmetry_space_group_name_H-M 'P 63/m m c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1   0.33333   0.66667   0.75000
Cu2   0.33333   0.66667   0.10700
Se1   0.33333   0.66667   0.25000
Se2   0.00000   0.00000   0.06600