data_LiZrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   121.56
_cell_angle_beta   119.49
_cell_angle_gamma   89.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrW2
_chemical_formula_sum   'Li1 Zr1 W2'
_cell_volume   67.44
_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
  Li  Li0  1  0.0  0.0  0.62  1.0
  Zr  Zr3  1  0.0  0.31  0.01  1.0
  W  W1  1  0.0  0.31  0.25  1.0
  W  W2  1  0.0  0.0  0.92  1.0

data_LiZrW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.51
_cell_angle_beta   60.78
_cell_angle_gamma   60.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrW2
_chemical_formula_sum   'Li1 Zr1 W2'
_cell_volume   67.44
_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
  Li  Li0  1  0.62  0.0  0.38  1.0
  Zr  Zr1  1  0.01  -0.0  0.3  1.0
  W  W2  1  0.25  -0.0  0.06  1.0
  W  W3  1  0.92  0.0  0.08  1.0

Li Zr W W
Li Zr W W 0 1 o o + 0 3 o o o 1 3 o o - 1 2 o o o 2 3 o o - 