data_Tl2NiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiW
_chemical_formula_sum   'Tl2 Ni1 W1'
_cell_volume   73.92
_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
  Tl  Tl1  1  0.54  0.02  0.49  1.0
  Tl  Tl2  1  0.54  0.98  0.49  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.07  0.0  0.0  1.0

data_Tl2NiW
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.08
_cell_length_b   2.97
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   105.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Tl2NiW
_chemical_formula_sum   'Tl2 Ni1 W1'
_cell_volume   73.92
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Tl  Tl0  1  0.54  0.5  0.02  1.0
  Tl  Tl1  1  0.54  0.5  0.98  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.07  0.0  0.0  1.0

Tl Tl Ni W
Tl Tl Ni W 0 1 o - o 2 3 o o o 