data_BeNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.59
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   99.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNiBr2
_chemical_formula_sum   'Be1 Ni1 Br2'
_cell_volume   84.11
_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
  Be  Be0  1  0.7  0.0  0.34  1.0
  Ni  Ni3  1  0.44  0.79  0.5  1.0
  Br  Br1  1  0.93  0.79  0.79  1.0
  Br  Br2  1  0.58  0.0  0.92  1.0

data_BeNiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.68
_cell_length_c   6.45
_cell_angle_alpha   99.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNiBr2
_chemical_formula_sum   'Be1 Ni1 Br2'
_cell_volume   84.11
_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
  Be  Be0  1  0.0  0.3  0.66  1.0
  Ni  Ni1  1  0.21  0.56  0.5  1.0
  Br  Br2  1  0.0  0.42  0.08  1.0
  Br  Br3  1  0.21  0.07  0.21  1.0

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