data_BaTeW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   149.79
_cell_angle_beta   149.79
_cell_angle_gamma   43.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTeW
_chemical_formula_sum   'Ba1 Te1 W1'
_cell_volume   82.68
_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  0.1  1.0
  Te  Te1  1  0.0  0.0  0.72  1.0
  W  W2  1  0.0  0.0  0.98  1.0

data_BaTeW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   111.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTeW
_chemical_formula_sum   'Ba2 Te2 W2'
_cell_volume   165.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.9  1.0
  Te  Te1  2  0.0  0.0  0.28  1.0
  W  W2  2  0.0  0.0  0.02  1.0

Ba Te W
Ba Te W 0 2 o o - 1 2 o o o 