data_Ca5W4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21
_cell_length_b   8.21
_cell_length_c   8.21
_cell_angle_alpha   92.6
_cell_angle_beta   92.6
_cell_angle_gamma   155.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5W4
_chemical_formula_sum   'Ca5 W4'
_cell_volume   225.01
_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
  Ca  Ca1  1  0.11  0.89  0.75  1.0
  Ca  Ca2  1  0.89  0.11  0.75  1.0
  Ca  Ca3  1  0.78  0.78  0.0  1.0
  Ca  Ca4  1  0.89  0.89  0.75  1.0
  W  W5  1  0.0  0.11  0.0  1.0
  W  W6  1  0.0  0.23  0.0  1.0
  W  W7  1  0.23  0.0  0.0  1.0
  W  W8  1  0.11  0.0  0.0  1.0

data_Ca5W4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.5
_cell_length_b   16.05
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   102.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca5W4
_chemical_formula_sum   'Ca10 W8'
_cell_volume   450.02
_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  4  0.0  0.11  0.25  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Ca  Ca2  2  0.11  0.0  0.25  1.0
  Ca  Ca3  2  0.22  0.0  0.0  1.0
  W  W4  4  0.38  0.38  0.0  1.0
  W  W5  4  0.44  0.44  0.0  1.0

Ca Ca Ca Ca Ca W W W W