data_CaW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.41
_cell_length_b   10.41
_cell_length_c   10.41
_cell_angle_alpha   15.84
_cell_angle_beta   15.84
_cell_angle_gamma   15.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaW3
_chemical_formula_sum   'Ca1 W3'
_cell_volume   73.14
_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  0.0  1.0
  W  W1  1  0.0  0.0  0.31  1.0
  W  W2  1  0.0  0.0  0.41  1.0
  W  W3  1  0.0  0.0  0.51  1.0

data_CaW3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   2.87
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   99.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaW3
_chemical_formula_sum   'Ca2 W6'
_cell_volume   146.28
_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  0.0  0.0  0.0  1.0
  W  W1  2  -0.0  0.0  0.59  1.0
  W  W2  2  -0.0  0.0  0.69  1.0
  W  W3  2  -0.0  0.0  0.49  1.0

Ca W W W