data_LaAs2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.99
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   97.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAs2W
_chemical_formula_sum   'La1 As2 W1'
_cell_volume   83.51
_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  La2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.37  1.0  0.85  1.0
  As  As1  1  0.86  1.0  0.9  1.0
  W  W3  1  0.11  0.0  0.37  1.0

data_LaAs2W
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.1
_cell_length_b   3.99
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   97.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaAs2W
_chemical_formula_sum   'La1 As2 W1'
_cell_volume   83.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  As  As1  1  0.37  0.0  0.85  1.0
  As  As2  1  0.86  0.0  0.9  1.0
  W  W3  1  0.11  0.0  0.37  1.0

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