#Start of Data

data_Hg2GeTe4

_chemical_formula_structural 'Hg2GeTe4'
_chemical_formula_sum 'Hg2 Ge Te4'
_chemical_name_mineral 'Hg2 Ge Te4'
_diffrn_measurement_device_type   'APS BM-11 Synchrotron'
_diffrn_radiation_type   Synchrotron
_diffrn_radiation_wavelength   0.412725
_cell_measurement_theta_min 0.25
_cell_measurement_theta_max 25.0
_exptl_crystal_description 'Powder'
_exptl_crystal_density_diffrn 7.33
_chemical_formula_weight   984.19
_cell_measurement_temperature 300
_diffrn_ambient_temperature 300

_publ_section_title
;
Carrier density control in Cu2HgGeTe4 and discovery of Hg2GeTe4 via phase
boundary mapping
;


_cell_length_a 6.08153(6)
_cell_length_b 6.08153(6)
_cell_length_c 12.05700(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 445.92(9)
_cell_formula_units_Z 2
_symmetry_cell_setting   tetragonal
_symmetry_space_group_name_H-M 'I -4'
_symmetry_Int_Tables_number 82

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-y, x, -z '
3 'y, -x, -z '
4 '-x, -y, z '
5 'x+1/2, y+1/2, z+1/2 '
6 '-y+1/2, x+1/2, -z+1/2 '
7 'y+1/2, -x+1/2, -z+1/2 '
8 '-x+1/2, -y+1/2, z+1/2 '

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Hg1 Hg   2 0.5 0 0.75 1.0 1.8(2)
Hg2 Hg   2 0 0 0 1.0 1.7(2)
Ge1 Ge   2 0.5 0.5 0 1.0 0.8(1)
Te1 Te   8 0.19941(4) 0.73401(7) 0.63537(2) 1.0 1.1(7)

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Hg1 Hg   0.023(1) 0.023(1) 0.023(1) 0 0 0
Hg2 Hg   0.021(8) 0.021(8) 0.021(8) 0 0 0 
Te1 Te   0.014(8) 0.014(8) 0.014(8) 0 0 0
Ge1 Ge   0.010(3) 0.010(3) 0.010(3) 0 0 0

#End of Data