data_ZrPtW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04
_cell_length_b   10.04
_cell_length_c   10.04
_cell_angle_alpha   16.3
_cell_angle_beta   16.3
_cell_angle_gamma   16.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPtW2
_chemical_formula_sum   'Zr1 Pt1 W2'
_cell_volume   69.58
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pt  Pt0  1  0.0  0.0  0.86  1.0
  W  W1  1  0.0  0.0  0.24  1.0
  W  W2  1  0.0  0.0  0.49  1.0

data_ZrPtW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   2.85
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   99.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrPtW2
_chemical_formula_sum   'Zr2 Pt2 W4'
_cell_volume   139.16
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Pt  Pt1  2  -0.0  0.0  0.14  1.0
  W  W2  2  -0.0  0.0  0.51  1.0
  W  W3  2  -0.0  0.0  0.76  1.0

Zr Pt W W
Zr Pt W W 0 1 o o - 0 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 