data_LaTaW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   5.83
_cell_angle_alpha   99.58
_cell_angle_beta   99.58
_cell_angle_gamma   38.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTaW2
_chemical_formula_sum   'La1 Ta1 W2'
_cell_volume   84.19
_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  0.99  0.0  0.84  1.0
  Ta  Ta1  1  0.69  0.0  0.62  1.0
  W  W2  1  0.08  0.0  0.04  1.0
  W  W3  1  0.39  0.0  0.11  1.0

data_LaTaW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.84
_cell_length_c   5.83
_cell_angle_alpha   99.58
_cell_angle_beta   90.0
_cell_angle_gamma   109.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTaW2
_chemical_formula_sum   'La1 Ta1 W2'
_cell_volume   84.19
_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  0.01  0.16  1.0
  Ta  Ta1  1  0.0  0.31  0.38  1.0
  W  W2  1  0.0  0.61  0.89  1.0
  W  W3  1  0.0  0.92  0.96  1.0

La Ta W W
La Ta W W 0 2 + o + 0 1 o o o 2 3 o o o 