data_CaGeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGeW2
_chemical_formula_sum   'Ca1 Ge1 W2'
_cell_volume   78.72
_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
  Ge  Ge1  1  0.0  0.0  0.37  1.0
  W  W2  1  0.71  0.71  0.57  1.0
  W  W3  1  0.71  0.71  0.18  1.0

data_CaGeW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaGeW2
_chemical_formula_sum   'Ca2 Ge2 W4'
_cell_volume   157.44
_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
  Ge  Ge1  2  0.0  0.0  0.37  1.0
  W  W2  2  0.21  0.5  0.18  1.0
  W  W3  2  0.21  0.5  0.57  1.0

Ca Ge W W
Ca Ge W W 0 3 - - o 1 3 - - o 1 2 - - o 