data_CaWCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   8.2
_cell_angle_alpha   159.08
_cell_angle_beta   159.08
_cell_angle_gamma   29.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaWCl
_chemical_formula_sum   'Ca1 W1 Cl1'
_cell_volume   70.19
_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
  Ca  Ca0  1  0.0  0.0  0.28  1.0
  W  W2  1  0.0  0.0  0.66  1.0
  Cl  Cl1  1  0.0  0.0  0.9  1.0

data_CaWCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   104.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaWCl
_chemical_formula_sum   'Ca2 W2 Cl2'
_cell_volume   140.38
_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
  Ca  Ca0  2  0.28  0.0  0.28  1.0
  W  W1  2  0.16  0.5  0.66  1.0
  Cl  Cl2  2  0.4  0.5  0.9  1.0

Ca W Cl
Ca W Cl 0 0 + o + 0 0 o + + 0 2 o o - 0 1 o o o 1 2 o o o 