data_CaTlW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.3
_cell_angle_alpha   97.58
_cell_angle_beta   97.58
_cell_angle_gamma   30.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlW2
_chemical_formula_sum   'Ca1 Tl1 W2'
_cell_volume   79.84
_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
  Tl  Tl1  1  0.93  0.0  0.63  1.0
  W  W2  1  0.02  0.0  0.97  1.0
  W  W3  1  0.85  0.0  0.28  1.0

data_CaTlW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.3
_cell_length_c   5.49
_cell_angle_alpha   97.58
_cell_angle_beta   105.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlW2
_chemical_formula_sum   'Ca1 Tl1 W2'
_cell_volume   79.84
_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
  Tl  Tl1  1  0.0  0.63  0.93  1.0
  W  W2  1  0.0  0.28  0.85  1.0
  W  W3  1  0.0  0.97  0.02  1.0

Ca Tl W W