data_MgNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.23
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Mo
_chemical_formula_sum   'Mg1 Ni2 Mo1'
_cell_volume   55.12
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.43  0.12  0.0  1.0
  Ni  Ni3  1  0.0  0.12  0.28  1.0
  Mo  Mo1  1  0.43  0.0  0.28  1.0

data_MgNi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.23
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Mo
_chemical_formula_sum   'Mg1 Ni2 Mo1'
_cell_volume   55.12
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.12  0.28  1.0
  Ni  Ni2  1  0.43  0.12  0.0  1.0
  Mo  Mo3  1  0.43  0.0  0.28  1.0

Mg Ni Ni Mo
Mg Ni Ni Mo 0 2 o o o 0 1 o o o 1 3 o o o 2 3 o o o 