data_BaAsW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   2.84
_cell_angle_alpha   102.58
_cell_angle_beta   102.58
_cell_angle_gamma   123.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsW2
_chemical_formula_sum   'Ba1 As1 W2'
_cell_volume   86.25
_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
  Ba  Ba1  1  0.03  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.86  0.17  0.26  1.0
  W  W3  1  0.86  0.83  0.26  1.0

data_BaAsW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.37
_cell_length_c   6.42
_cell_angle_alpha   114.59
_cell_angle_beta   102.58
_cell_angle_gamma   90.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsW2
_chemical_formula_sum   'Ba1 As1 W2'
_cell_volume   86.25
_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
  Ba  Ba0  1  0.0  0.0  0.03  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.09  0.83  0.69  1.0
  W  W3  1  0.43  0.17  0.03  1.0

Ba As W W
Ba As W W 0 1 o o o 0 2 - o o 0 3 - - o 1 2 - o o 1 3 - - o 2 3 o - o 