data_Tl2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   128.95
_cell_angle_beta   128.95
_cell_angle_gamma   75.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiAs
_chemical_formula_sum   'Tl2 Ni1 As1'
_cell_volume   86.01
_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  Tl2  1  0.27  0.0  0.09  1.0
  Tl  Tl3  1  0.0  0.27  0.09  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.18  1.0

data_Tl2NiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   127.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2NiAs
_chemical_formula_sum   'Tl4 Ni2 As2'
_cell_volume   172.02
_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  4  0.37  0.37  0.82  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.0  0.0  0.18  1.0

Tl Tl Ni As
Tl Tl Ni As 0 2 o o o 1 2 o o o 2 3 o o o 