data_Ca2TiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   150.06
_cell_angle_beta   125.72
_cell_angle_gamma   63.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiW
_chemical_formula_sum   'Ca2 Ti1 W1'
_cell_volume   100.66
_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  0.39  1.0
  Ca  Ca1  1  0.63  0.0  0.86  1.0
  Ti  Ti2  1  0.0  0.0  0.88  1.0
  W  W3  1  0.0  0.88  0.35  1.0

data_Ca2TiW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.75
_cell_length_c   6.31
_cell_angle_alpha   117.14
_cell_angle_beta   104.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiW
_chemical_formula_sum   'Ca2 Ti1 W1'
_cell_volume   100.66
_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  0.61  0.61  0.61  1.0
  Ca  Ca1  1  0.77  0.14  0.77  1.0
  Ti  Ti2  1  0.12  0.12  0.12  1.0
  W  W3  1  0.65  0.53  0.53  1.0

Ca Ca Ti W
Ca Ca Ti W 0 3 o - o 1 2 + o o 