data_BeNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   143.59
_cell_angle_beta   99.3
_cell_angle_gamma   91.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNiBr2
_chemical_formula_sum   'Be1 Ni1 Br2'
_cell_volume   78.09
_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  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.6  1.0
  Br  Br1  1  0.0  0.35  0.95  1.0
  Br  Br2  1  0.62  0.0  0.65  1.0

data_BeNiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   80.7
_cell_angle_beta   71.8
_cell_angle_gamma   71.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNiBr2
_chemical_formula_sum   'Be1 Ni1 Br2'
_cell_volume   78.09
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.6  -0.0  0.4  1.0
  Br  Br2  1  0.03  0.62  0.35  1.0
  Br  Br3  1  0.95  -0.0  0.4  1.0

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