data_HgTeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   131.43
_cell_angle_beta   131.43
_cell_angle_gamma   71.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeW2
_chemical_formula_sum   'Hg1 Te1 W2'
_cell_volume   75.38
_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
  Hg  Hg0  1  0.0  0.12  0.1  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.12  0.0  0.1  1.0
  W  W3  1  0.0  0.0  0.19  1.0

data_HgTeW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   5.15
_cell_angle_alpha   114.29
_cell_angle_beta   114.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeW2
_chemical_formula_sum   'Hg1 Te1 W2'
_cell_volume   75.38
_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
  Hg  Hg0  1  0.98  0.1  0.98  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.1  0.98  0.98  1.0
  W  W3  1  0.19  0.19  0.19  1.0

Hg Te W W
Hg Te W W 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 