data_BaTeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.42
_cell_length_b   10.42
_cell_length_c   10.42
_cell_angle_alpha   17.64
_cell_angle_beta   17.64
_cell_angle_gamma   17.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTeW2
_chemical_formula_sum   'Ba1 Te1 W2'
_cell_volume   90.59
_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  0.38  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.0  0.16  1.0
  W  W3  1  0.0  0.0  0.59  1.0

data_BaTeW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   3.19
_cell_length_c   10.42
_cell_angle_alpha   90.0
_cell_angle_beta   100.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTeW2
_chemical_formula_sum   'Ba2 Te2 W4'
_cell_volume   181.18
_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  0.62  1.0
  Te  Te1  2  0.0  0.0  0.0  1.0
  W  W2  2  0.0  0.0  0.41  1.0
  W  W3  2  0.0  0.0  0.84  1.0

Ba Te W W
Ba Te W W 0 2 o o o 0 3 o o o 1 2 o o o 