data_ZrNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   133.3
_cell_angle_beta   129.15
_cell_angle_gamma   71.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Mo
_chemical_formula_sum   'Zr1 Ni2 Mo1'
_cell_volume   58.77
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.88  0.0  0.97  1.0
  Ni  Ni2  1  0.0  0.03  0.88  1.0
  Mo  Mo0  1  0.0  0.0  0.85  1.0

data_ZrNi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.07
_cell_length_c   4.74
_cell_angle_alpha   115.43
_cell_angle_beta   113.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Mo
_chemical_formula_sum   'Zr1 Ni2 Mo1'
_cell_volume   58.77
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.97  0.09  1.0
  Ni  Ni2  1  0.97  0.84  0.84  1.0
  Mo  Mo3  1  0.0  0.85  0.85  1.0

Zr Ni Ni Mo