data_BaZrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrW2
_chemical_formula_sum   'Ba1 Zr1 W2'
_cell_volume   87.31
_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  0.03  0.03  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  W  W1  1  0.03  0.0  0.64  1.0
  W  W2  1  0.0  0.03  0.64  1.0

data_BaZrW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaZrW2
_chemical_formula_sum   'Ba2 Zr2 W4'
_cell_volume   174.63
_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  0.03  0.0  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  W  W2  4  0.02  0.02  0.64  1.0

Ba Zr W W
Ba Zr W W 0 1 o o o 2 3 o o o 