data_[La2Zr1W1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.2081]
_cell_length_b [5.2135]
_cell_length_c [6.0900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La2ZrW]
_chemical_formula_sum '[La2 Zr1 W1]'
_cell_volume [99.8612]
_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  2  0.1047  0.0000  0.7596  1
  Zr  Zr1  1  0.5000  0.5000  0.5000  1
  W  W2  1  0.5000  0.5000  0.0000  1
]