data_CaTl2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   9.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2W
_chemical_formula_sum   'Ca1 Tl2 W1'
_cell_volume   96.78
_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  0.73  1.0
  Tl  Tl1  1  0.96  0.0  0.92  1.0
  Tl  Tl2  1  0.0  0.0  0.27  1.0
  W  W3  1  0.96  0.0  0.04  1.0

data_CaTl2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   9.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2W
_chemical_formula_sum   'Ca1 Tl2 W1'
_cell_volume   96.78
_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  0.73  1.0
  Tl  Tl1  1  0.0  0.0  0.27  1.0
  Tl  Tl2  1  0.96  0.0  0.92  1.0
  W  W3  1  0.96  0.0  0.04  1.0

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