data_CaTi2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   146.84
_cell_angle_beta   137.76
_cell_angle_gamma   54.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2W
_chemical_formula_sum   'Ca1 Ti2 W1'
_cell_volume   83.8
_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  0.86  1.0
  Ti  Ti1  1  0.0  0.21  0.27  1.0
  Ti  Ti2  1  0.0  0.0  0.4  1.0
  W  W3  1  0.75  0.0  0.23  1.0

data_CaTi2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.41
_cell_length_c   6.12
_cell_angle_alpha   111.12
_cell_angle_beta   106.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2W
_chemical_formula_sum   'Ca1 Ti2 W1'
_cell_volume   83.8
_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  0.86  0.86  1.0
  Ti  Ti1  1  0.0  0.4  0.4  1.0
  Ti  Ti2  1  0.79  0.06  0.06  1.0
  W  W3  1  0.0  0.23  0.48  1.0

Ca Ti Ti W