data_CaWO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   6.13
_cell_length_c   8.02
_cell_angle_alpha   111.58
_cell_angle_beta   110.48
_cell_angle_gamma   92.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaWO4
_chemical_formula_sum   'Ca2 W2 O8'
_cell_volume   250.45
_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  0.65  0.89  0.13  1.0
  Ca  Ca1  1  0.26  0.17  0.73  1.0
  W  W10  1  0.02  0.18  0.07  1.0
  W  W11  1  0.89  0.88  0.8  1.0
  O  O2  1  0.89  0.98  0.0  1.0
  O  O3  1  0.9  0.66  0.65  1.0
  O  O4  1  0.29  0.0  0.99  1.0
  O  O5  1  0.58  0.5  0.57  1.0
  O  O6  1  0.33  0.56  0.29  1.0
  O  O7  1  0.62  0.06  0.87  1.0
  O  O8  1  0.01  0.41  0.21  1.0
  O  O9  1  0.02  0.08  0.86  1.0

data_CaWO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.96
_cell_length_b   6.13
_cell_length_c   8.02
_cell_angle_alpha   111.58
_cell_angle_beta   110.48
_cell_angle_gamma   92.25
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaWO4
_chemical_formula_sum   'Ca2 W2 O8'
_cell_volume   250.45
_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  0.19  0.86  0.7  1.0
  W  W1  2  0.43  0.85  0.37  1.0
  O  O2  2  0.12  0.47  0.14  1.0
  O  O3  2  0.17  0.03  0.44  1.0
  O  O4  2  0.43  0.95  0.57  1.0
  O  O5  2  0.44  0.62  0.22  1.0

Ca Ca W W O O O O O O O O