data_CaTl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   132.0
_cell_angle_beta   132.0
_cell_angle_gamma   70.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Zn
_chemical_formula_sum   'Ca1 Tl2 Zn1'
_cell_volume   106.18
_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  0.36  0.0  0.38  1.0
  Tl  Tl2  1  0.0  0.0  0.75  1.0
  Zn  Zn3  1  0.0  0.36  0.38  1.0

data_CaTl2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.81
_cell_angle_alpha   114.0
_cell_angle_beta   114.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Zn
_chemical_formula_sum   'Ca1 Tl2 Zn1'
_cell_volume   106.18
_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  0.38  0.01  0.01  1.0
  Tl  Tl2  1  0.75  0.75  0.75  1.0
  Zn  Zn3  1  0.01  0.38  0.01  1.0

Ca Tl Tl Zn
Ca Tl Tl Zn 0 3 o o o 0 2 o o - 0 1 o o o 