data_InAs2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAs2W
_chemical_formula_sum   'In1 As2 W1'
_cell_volume   84.16
_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
  In  In2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.7  0.0  0.86  1.0
  As  As1  1  0.7  0.0  0.01  1.0
  W  W3  1  0.0  0.0  0.93  1.0

data_InAs2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAs2W
_chemical_formula_sum   'In1 As2 W1'
_cell_volume   84.16
_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
  In  In0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.7  0.0  0.01  1.0
  As  As2  1  0.7  0.0  0.86  1.0
  W  W3  1  0.0  0.0  0.93  1.0

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