data_LiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   6.82
_cell_angle_alpha   100.58
_cell_angle_beta   100.58
_cell_angle_gamma   25.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiW
_chemical_formula_sum   'Li3 W3'
_cell_volume   96.45
_cell_formula_units_Z   3
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
  Li  Li0  1  0.8  0.0  0.6  1.0
  Li  Li1  1  0.93  0.0  0.33  1.0
  Li  Li2  1  0.07  0.0  0.02  1.0
  W  W3  1  0.01  0.0  0.08  1.0
  W  W4  1  0.12  0.0  0.19  1.0
  W  W5  1  0.79  0.0  0.44  1.0

data_LiW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   5.77
_cell_length_c   6.82
_cell_angle_alpha   100.58
_cell_angle_beta   90.0
_cell_angle_gamma   102.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiW
_chemical_formula_sum   'Li3 W3'
_cell_volume   96.45
_cell_formula_units_Z   3
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
  Li  Li0  1  0.0  0.07  0.67  1.0
  Li  Li1  1  0.0  0.2  0.4  1.0
  Li  Li2  1  0.0  0.93  0.98  1.0
  W  W3  1  0.0  0.21  0.56  1.0
  W  W4  1  0.0  0.88  0.81  1.0
  W  W5  1  0.0  0.99  0.92  1.0

Li Li Li W W W
Li Li Li W W W 0 5 o o o 1 5 o o o 2 3 o o o 3 4 o o o 