data_TlAs2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   31.46
_cell_angle_beta   31.46
_cell_angle_gamma   31.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs2Pt
_chemical_formula_sum   'Tl1 As2 Pt1'
_cell_volume   91.38
_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  0.3  1.0
  As  As0  1  0.0  0.0  0.72  1.0
  As  As1  1  0.0  0.0  0.88  1.0
  Pt  Pt2  1  0.0  0.0  0.0  1.0

data_TlAs2Pt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.79
_cell_length_b   3.92
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   108.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlAs2Pt
_chemical_formula_sum   'Tl2 As4 Pt2'
_cell_volume   182.76
_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  0.7  1.0
  As  As1  2  -0.0  0.0  0.12  1.0
  As  As2  2  0.0  0.0  0.28  1.0
  Pt  Pt3  2  0.0  0.0  0.0  1.0

Tl As As Pt
Tl As As Pt 0 3 o o o 1 2 o o o 2 3 o o + 