data_BeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   11.86
_cell_length_c   4.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi3
_chemical_formula_sum   'Be6 Ni18'
_cell_volume   241.17
_cell_formula_units_Z   6
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  0.44  0.93  0.14  1.0
  Be  Be1  1  0.44  0.99  0.78  1.0
  Be  Be2  1  0.44  0.86  0.78  1.0
  Be  Be3  1  0.0  0.0  0.02  1.0
  Be  Be4  1  0.0  0.92  0.39  1.0
  Be  Be5  1  0.0  0.93  0.39  1.0
  Ni  Ni6  1  0.22  0.97  0.69  1.0
  Ni  Ni7  1  0.22  0.89  0.69  1.0
  Ni  Ni8  1  0.22  0.93  0.03  1.0
  Ni  Ni9  1  0.22  0.0  0.13  1.0
  Ni  Ni10  1  0.22  0.89  0.48  1.0
  Ni  Ni11  1  0.22  0.96  0.48  1.0
  Ni  Ni12  1  0.44  0.0  0.01  1.0
  Ni  Ni13  1  0.44  0.92  0.39  1.0
  Ni  Ni14  1  0.44  0.94  0.39  1.0
  Ni  Ni15  1  0.66  0.97  0.69  1.0
  Ni  Ni16  1  0.66  0.89  0.69  1.0
  Ni  Ni17  1  0.66  0.93  0.03  1.0
  Ni  Ni18  1  0.66  0.0  0.13  1.0
  Ni  Ni19  1  0.66  0.89  0.48  1.0
  Ni  Ni20  1  0.66  0.96  0.48  1.0
  Ni  Ni21  1  0.0  0.93  0.16  1.0
  Ni  Ni22  1  0.0  0.99  0.78  1.0
  Ni  Ni23  1  0.0  0.86  0.78  1.0

data_BeNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.88
_cell_length_c   11.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi3
_chemical_formula_sum   'Be6 Ni18'
_cell_volume   241.17
_cell_formula_units_Z   6
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  0.02  0.0  0.0  1.0
  Be  Be1  1  0.14  0.44  0.93  1.0
  Be  Be2  1  0.39  0.0  0.92  1.0
  Be  Be3  1  0.39  0.0  0.93  1.0
  Be  Be4  1  0.78  0.44  0.86  1.0
  Be  Be5  1  0.78  0.44  0.99  1.0
  Ni  Ni6  1  0.01  0.44  0.0  1.0
  Ni  Ni7  1  0.03  0.22  0.93  1.0
  Ni  Ni8  1  0.03  0.66  0.93  1.0
  Ni  Ni9  1  0.13  0.22  0.0  1.0
  Ni  Ni10  1  0.13  0.66  0.0  1.0
  Ni  Ni11  1  0.16  0.0  0.93  1.0
  Ni  Ni12  1  0.39  0.44  0.92  1.0
  Ni  Ni13  1  0.39  0.44  0.94  1.0
  Ni  Ni14  1  0.48  0.22  0.89  1.0
  Ni  Ni15  1  0.48  0.22  0.96  1.0
  Ni  Ni16  1  0.48  0.66  0.89  1.0
  Ni  Ni17  1  0.48  0.66  0.96  1.0
  Ni  Ni18  1  0.69  0.22  0.89  1.0
  Ni  Ni19  1  0.69  0.22  0.97  1.0
  Ni  Ni20  1  0.69  0.66  0.89  1.0
  Ni  Ni21  1  0.69  0.66  0.97  1.0
  Ni  Ni22  1  0.78  0.0  0.86  1.0
  Ni  Ni23  1  0.78  0.0  0.99  1.0

Be Be Be Be Be Be Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni