data_TlGaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   32.17
_cell_angle_beta   32.17
_cell_angle_gamma   32.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaP2
_chemical_formula_sum   'Tl1 Ga1 P2'
_cell_volume   80.72
_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  Tl3  1  0.0  0.0  0.72  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.3  1.0
  P  P2  1  0.0  0.0  0.15  1.0

data_TlGaP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.57
_cell_length_b   3.79
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   108.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlGaP2
_chemical_formula_sum   'Tl2 Ga2 P4'
_cell_volume   161.44
_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  0.28  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  P  P2  2  0.0  0.0  0.7  1.0
  P  P3  2  0.0  0.0  0.85  1.0

Tl Ga P P
Tl Ga P P 0 1 o o + 1 3 o o o 2 3 o o o 