data_BeNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56
_cell_length_b   3.61
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi2Mo
_chemical_formula_sum   'Be1 Ni2 Mo1'
_cell_volume   46.24
_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  Ni2  1  0.28  0.8  0.83  1.0
  Ni  Ni3  1  0.28  0.8  0.18  1.0
  Mo  Mo1  1  0.0  0.0  0.5  1.0

data_BeNi2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.56
_cell_length_b   5.01
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeNi2Mo
_chemical_formula_sum   'Be1 Ni2 Mo1'
_cell_volume   46.24
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.28  0.17  0.8  1.0
  Mo  Mo2  1  0.0  0.5  0.0  1.0

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