data_NiTePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   7.75
_cell_angle_alpha   30.36
_cell_angle_beta   30.36
_cell_angle_gamma   30.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTePb2
_chemical_formula_sum   'Ni1 Te1 Pb2'
_cell_volume   105.24
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.08  1.0
  Pb  Pb1  1  0.0  0.0  0.19  1.0
  Pb  Pb2  1  0.0  0.0  0.97  1.0

data_NiTePb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.03
_cell_length_b   4.06
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiTePb2
_chemical_formula_sum   'Ni2 Te2 Pb4'
_cell_volume   210.49
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Te  Te1  2  0.0  0.0  0.92  1.0
  Pb  Pb2  2  0.0  0.0  0.03  1.0
  Pb  Pb3  2  0.0  0.0  0.81  1.0

Ni Te Pb Pb
Ni Te Pb Pb 0 3 o o - 0 1 o o o 1 2 o o o 