data_TlZn2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   33.07
_cell_angle_beta   33.07
_cell_angle_gamma   33.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2P
_chemical_formula_sum   'Tl1 Zn2 P1'
_cell_volume   86.21
_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
  Tl  Tl1  1  0.0  0.0  0.62  1.0
  Zn  Zn2  1  0.0  0.0  0.05  1.0
  Zn  Zn3  1  0.0  0.0  0.53  1.0
  P  P0  1  0.0  0.0  0.51  1.0

data_TlZn2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   3.91
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   109.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlZn2P
_chemical_formula_sum   'Tl2 Zn4 P2'
_cell_volume   172.42
_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
  Tl  Tl0  2  0.0  0.0  0.38  1.0
  Zn  Zn1  2  0.0  0.0  0.47  1.0
  Zn  Zn2  2  0.0  0.0  0.95  1.0
  P  P3  2  0.0  0.0  0.49  1.0

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