data_Ni2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.39
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   92.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2TeBr
_chemical_formula_sum   'Ni2 Te1 Br1'
_cell_volume   74.4
_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  0.31  0.69  0.96  1.0
  Ni  Ni2  1  0.84  0.69  0.41  1.0
  Te  Te3  1  0.58  0.0  0.19  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ni2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.44
_cell_length_c   6.38
_cell_angle_alpha   92.6
_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   74.4
_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  0.31  0.16  0.59  1.0
  Ni  Ni1  1  0.31  0.69  0.04  1.0
  Te  Te2  1  0.0  0.42  0.81  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ni Ni Te Br