data_[Mn2Hg6Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.2791]
_cell_length_b [8.0142]
_cell_length_c [7.6138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnHg3Te4]
_chemical_formula_sum '[Mn2 Hg6 Te8]'
_cell_volume [566.1992]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Mn  Mn0  2  0.0000  0.1680  0.0018  1.0
  Hg  Hg1  4  0.2492  0.6678  0.0003  1.0
  Hg  Hg2  2  0.0000  0.8363  0.5018  1.0
  Te  Te3  4  0.2405  0.3274  0.1217  1.0
  Te  Te4  2  0.0000  0.1697  0.6450  1.0
  Te  Te5  2  0.0000  0.8490  0.1228  1.0
]