data_HfMnTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnTe2
_chemical_formula_sum   'Hf1 Mn1 Te2'
_cell_volume   93.28
_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
  Hf  Hf0  1  0.18  0.0  0.9  1.0
  Mn  Mn1  1  0.0  0.0  0.25  1.0
  Te  Te2  1  0.18  0.0  0.8  1.0
  Te  Te3  1  0.0  0.0  0.85  1.0

data_HfMnTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnTe2
_chemical_formula_sum   'Hf1 Mn1 Te2'
_cell_volume   93.28
_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
  Hf  Hf0  1  0.18  0.0  0.9  1.0
  Mn  Mn1  1  0.0  0.0  0.25  1.0
  Te  Te2  1  0.0  0.0  0.85  1.0
  Te  Te3  1  0.18  0.0  0.8  1.0

Hf Mn Te Te
Hf Mn Te Te 0 3 o o o 0 2 o o o 0 1 o o + 1 1 o + o 1 1 + o o 1 3 o o - 2 3 o o o 