data_LaZr2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   6.53
_cell_angle_alpha   93.98
_cell_angle_beta   93.98
_cell_angle_gamma   35.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2W
_chemical_formula_sum   'La1 Zr2 W1'
_cell_volume   93.62
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.04  0.0  0.89  1.0
  Zr  Zr3  1  0.92  0.0  0.62  1.0
  W  W1  1  0.48  0.0  0.26  1.0

data_LaZr2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.96
_cell_length_c   6.53
_cell_angle_alpha   93.98
_cell_angle_beta   90.0
_cell_angle_gamma   107.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2W
_chemical_formula_sum   'La1 Zr2 W1'
_cell_volume   93.62
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.08  0.38  1.0
  Zr  Zr2  1  0.0  0.96  0.11  1.0
  W  W3  1  0.0  0.52  0.74  1.0

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