data_BeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.05
_cell_angle_alpha   106.29
_cell_angle_beta   106.29
_cell_angle_gamma   33.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi3
_chemical_formula_sum   'Be1 Ni3'
_cell_volume   39.83
_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  0.51  0.0  0.94  1.0
  Ni  Ni2  1  0.27  0.0  0.95  1.0
  Ni  Ni3  1  0.75  0.0  0.92  1.0

data_BeNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.51
_cell_length_b   4.05
_cell_length_c   4.29
_cell_angle_alpha   106.29
_cell_angle_beta   106.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi3
_chemical_formula_sum   'Be1 Ni3'
_cell_volume   39.83
_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  0.0  0.92  0.75  1.0
  Ni  Ni2  1  0.0  0.94  0.51  1.0
  Ni  Ni3  1  0.0  0.95  0.27  1.0

Be Ni Ni Ni