data_CaTl2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2P
_chemical_formula_sum   'Ca1 Tl2 P1'
_cell_volume   118.94
_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  0.98  0.98  0.41  1.0
  Tl  Tl2  1  0.98  0.98  0.02  1.0
  Tl  Tl3  1  0.0  0.0  0.11  1.0
  P  P1  1  0.0  0.0  0.85  1.0

data_CaTl2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTl2P
_chemical_formula_sum   'Ca2 Tl4 P2'
_cell_volume   237.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.48  0.5  0.41  1.0
  Tl  Tl1  2  0.0  0.0  0.11  1.0
  Tl  Tl2  2  0.48  0.5  0.02  1.0
  P  P3  2  0.0  0.0  0.85  1.0

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