data_TiBeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.73
_cell_angle_alpha   100.45
_cell_angle_beta   100.45
_cell_angle_gamma   34.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeW2
_chemical_formula_sum   'Ti1 Be1 W2'
_cell_volume   58.63
_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
  Ti  Ti1  1  0.44  0.0  0.38  1.0
  Be  Be0  1  0.04  0.0  0.33  1.0
  W  W2  1  0.02  0.0  0.0  1.0
  W  W3  1  0.72  0.0  0.25  1.0

data_TiBeW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.73
_cell_length_c   4.74
_cell_angle_alpha   100.45
_cell_angle_beta   107.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeW2
_chemical_formula_sum   'Ti1 Be1 W2'
_cell_volume   58.63
_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
  Ti  Ti0  1  0.0  0.38  0.44  1.0
  Be  Be1  1  0.0  0.33  0.04  1.0
  W  W2  1  0.0  0.0  0.02  1.0
  W  W3  1  0.0  0.25  0.72  1.0

Ti Be W W
Ti Be W W 0 1 o o o 0 3 o o o 1 2 o o o 1 3 - o o 