data_CaW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   8.3
_cell_angle_alpha   109.12
_cell_angle_beta   109.12
_cell_angle_gamma   26.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaW2
_chemical_formula_sum   'Ca2 W4'
_cell_volume   124.04
_cell_formula_units_Z   2
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  0.03  0.0  0.27  1.0
  Ca  Ca1  1  0.84  0.0  0.55  1.0
  W  W2  1  0.07  0.0  0.29  1.0
  W  W3  1  0.86  0.0  0.91  1.0
  W  W4  1  0.01  0.0  0.91  1.0
  W  W5  1  0.8  0.0  0.53  1.0

data_CaW2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.72
_cell_length_b   5.99
_cell_length_c   8.3
_cell_angle_alpha   109.12
_cell_angle_beta   90.0
_cell_angle_gamma   103.12
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaW2
_chemical_formula_sum   'Ca2 W4'
_cell_volume   124.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.1  0.36  1.0
  W  W1  2  0.0  0.07  1.0  1.0
  W  W2  2  0.0  0.14  0.38  1.0

Ca Ca W W W W
Ca Ca W W W W 0 2 o o o 1 5 o o o 3 4 + o o 