data_Ni2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2TeBr
_chemical_formula_sum   'Ni2 Te1 Br1'
_cell_volume   74.52
_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  Ni1  1  0.68  0.68  0.03  1.0
  Ni  Ni2  1  0.68  0.68  0.57  1.0
  Te  Te3  1  0.0  0.0  0.3  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ni2TeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2TeBr
_chemical_formula_sum   'Ni4 Te2 Br2'
_cell_volume   149.05
_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  0.18  0.5  0.03  1.0
  Ni  Ni1  2  0.18  0.5  0.57  1.0
  Te  Te2  2  0.0  0.0  0.3  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Ni Ni Te Br
Ni Ni Te Br 0 3 + + o 0 1 o o - 0 2 + + o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 + + + 2 3 o o o 