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: ED
;
_database_code_amcsd 0021066
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Te Cu3 O6'
_cell_length_a 9.745
_cell_length_b 9.749
_cell_length_c 9.771
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 928.284
_exptl_crystal_density_diffrn      5.928
_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   0.02390
Te2   0.75000   0.00000   0.30280   0.03560
Cu1   0.50000   0.00000   0.50000   0.02800
Cu2   0.50000   0.71690   0.25000   0.02000
Cu3   0.75000   0.50000   0.21660   0.02100
Cu4   0.21910   0.74820   0.50460   0.03550
Cu5   0.50000   0.22080   0.25000   0.04400
O1   0.61890   0.57620   0.35320   0.02200
O2   0.43040   0.35000   0.38240   0.03000
O3   0.35460   0.87780   0.56410   0.03400
O4   0.35550   0.61740   0.42200   0.02300
O5   0.40000   0.85800   0.14000   0.03300
O6   0.64300   0.09100   0.16900   0.05500
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 0.02000 0.02400 0.02700 -0.00100 0.00100 0.00100
Te2 0.03300 0.03300 0.04100 -0.00400 0.00000 0.00000
Cu1 0.02100 0.01900 0.04300 -0.00100 -0.00200 0.00100
Cu2 0.02300 0.01200 0.02500 0.00000 -0.00500 0.00000
Cu3 0.01000 0.02800 0.02500 0.01200 0.00000 0.00000
Cu4 0.01400 0.02500 0.06700 -0.00200 0.00700 -0.01600
Cu5 0.06700 0.02500 0.04000 0.00000 0.02400 0.00000
O1 0.01800 0.01900 0.02800 0.01100 -0.00300 0.00700
O2 0.02800 0.01900 0.04300 -0.00500 0.01200 0.01600
O3 0.01800 0.04800 0.03500 0.00100 0.01100 -0.02000
O4 0.02000 0.01300 0.03500 0.00400 0.00800 0.00300
O5 0.03300 0.01100 0.05600 -0.00300 -0.00800 -0.00100
O6 0.07700 0.04400 0.04200 0.03200 0.01200 0.00200