data_Ta2TlP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   136.62
_cell_angle_beta   136.62
_cell_angle_gamma   63.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TlP2
_chemical_formula_sum   'Ta2 Tl1 P2'
_cell_volume   101.92
_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
  Ta  Ta2  1  0.0  0.0  0.53  1.0
  Ta  Ta3  1  0.0  0.0  0.75  1.0
  Tl  Tl4  1  0.0  0.0  0.0  1.0
  P  P0  1  0.0  0.23  0.57  1.0
  P  P1  1  0.23  0.0  0.57  1.0

data_Ta2TlP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   121.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2TlP2
_chemical_formula_sum   'Ta4 Tl2 P4'
_cell_volume   203.83
_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
  Ta  Ta0  2  0.25  0.0  0.25  1.0
  Ta  Ta1  2  0.47  0.0  0.47  1.0
  Tl  Tl2  2  0.0  0.0  0.0  1.0
  P  P3  4  0.04  0.39  0.66  1.0

Ta Ta Tl P P