data_global
_chemical_name_mineral 'Mcalpineite'
loop_
_publ_author_name
'Missen O P'
'Mills S J'
'Canossa S'
'Hadermann J'
'Nénert G'
'Weil M'
'Libowitzky E'
'Housley R M'
'Artner W'
'Kampf A R'
'Rumsey M S'
'Spratt J'
'Momma K'
'Dunstan M A'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 78 
_journal_year 2022
_journal_page_first 20
_journal_page_last 32
_publ_section_title
;
 Polytypism in mcalpineite: a study of natural and synthetic Cu3TeO6
 Sample: Rietveld
;
_database_code_amcsd 0021067
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Te Cu3 O6'
_cell_length_a 9.56156
_cell_length_b 9.55853
_cell_length_c 9.62891
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 880.029
_exptl_crystal_density_diffrn      6.253
_symmetry_space_group_name_H-M 'P c c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,1/2-z'
  '1/2+x,y,-z'
  '1/2-x,-y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Te1   0.50000   0.50000   0.50000   0.01120
Te2   0.75000   0.00000   0.30388   0.01590
Cu1   0.50000   0.00000   0.50000   0.01011
Cu2   0.50000   0.72050   0.25000   0.01011
Cu3   0.75000   0.50000   0.21800   0.01011
Cu4   0.21570   0.74840   0.49980   0.01011
Cu5   0.50000   0.22440   0.25000   0.01011
O1   0.61760   0.57950   0.34820   0.01011
O2   0.42540   0.35440   0.38570   0.01011
O3   0.36230   0.86420   0.56660   0.01011
O4   0.33984   0.60670   0.42830   0.01011
O5   0.39650   0.85823   0.15470   0.01011
O6   0.62980   0.09060   0.16140   0.01011
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
Te1 0.01840 0.00100 0.01410 -0.00330 -0.01310 0.00200
Te2 0.01230 0.03120 0.00410 0.02340 0.00000 0.00000