data_CaTl2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   131.24
_cell_angle_beta   131.24
_cell_angle_gamma   71.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2P
_chemical_formula_sum   'Ca1 Tl2 P1'
_cell_volume   103.05
_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  0.36  0.32  1.0
  Tl  Tl2  1  0.36  0.0  0.32  1.0
  Tl  Tl3  1  0.0  0.0  0.64  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_CaTl2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   5.71
_cell_angle_alpha   114.38
_cell_angle_beta   114.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2P
_chemical_formula_sum   'Ca1 Tl2 P1'
_cell_volume   103.05
_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  0.04  0.36  0.04  1.0
  Tl  Tl1  1  0.36  0.0  0.36  1.0
  Tl  Tl2  1  0.68  0.0  0.04  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ca Tl Tl P