data_TcHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   38.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcHg2Se
_chemical_formula_sum   'Tc1 Hg2 Se1'
_cell_volume   94.78
_cell_formula_units_Z   1
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
  Tc  Tc3  1  0.58  0.0  0.55  1.0
  Hg  Hg0  1  0.0  0.0  0.47  1.0
  Hg  Hg1  1  0.58  0.0  0.78  1.0
  Se  Se2  1  0.0  0.0  0.38  1.0

data_TcHg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.59
_cell_length_c   6.94
_cell_angle_alpha   109.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcHg2Se
_chemical_formula_sum   'Tc1 Hg2 Se1'
_cell_volume   94.78
_cell_formula_units_Z   1
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
  Tc  Tc0  1  0.42  0.55  0.55  1.0
  Hg  Hg1  1  0.0  0.47  0.47  1.0
  Hg  Hg2  1  0.42  0.78  0.78  1.0
  Se  Se3  1  0.0  0.38  0.38  1.0

Tc Hg Hg Se
Tc Hg Hg Se 0 3 + o o 0 1 + o o 0 2 o o o 1 3 o o o 