data_TaHg2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   135.31
_cell_angle_beta   135.31
_cell_angle_gamma   65.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2W
_chemical_formula_sum   'Ta1 Hg2 W1'
_cell_volume   74.34
_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
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.03  0.25  1.0
  Hg  Hg1  1  0.03  0.0  0.25  1.0
  W  W3  1  0.0  0.0  0.5  1.0

data_TaHg2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   122.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaHg2W
_chemical_formula_sum   'Ta2 Hg4 W2'
_cell_volume   148.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  4  0.26  0.48  0.78  1.0
  W  W2  2  0.5  0.0  0.5  1.0

Ta Hg Hg W
Ta Hg Hg W 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 