data_CrNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiBr2
_chemical_formula_sum   'Cr1 Ni1 Br2'
_cell_volume   89.21
_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
  Cr  Cr2  1  0.0  0.0  0.38  1.0
  Ni  Ni3  1  0.08  0.0  0.13  1.0
  Br  Br0  1  0.0  0.0  0.79  1.0
  Br  Br1  1  0.08  0.0  0.83  1.0

data_CrNiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiBr2
_chemical_formula_sum   'Cr1 Ni1 Br2'
_cell_volume   89.21
_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
  Cr  Cr0  1  0.0  0.0  0.38  1.0
  Ni  Ni1  1  0.08  0.0  0.13  1.0
  Br  Br2  1  0.0  0.0  0.79  1.0
  Br  Br3  1  0.08  0.0  0.83  1.0

Cr Ni Br Br
Cr Ni Br Br 0 1 o o o 2 3 o o o 