data_MgNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33
_cell_length_b   9.33
_cell_length_c   9.33
_cell_angle_alpha   17.1
_cell_angle_beta   17.1
_cell_angle_gamma   17.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiMo2
_chemical_formula_sum   'Mg1 Ni1 Mo2'
_cell_volume   61.18
_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  0.71  1.0
  Ni  Ni3  1  0.0  0.0  0.73  1.0
  Mo  Mo1  1  0.0  0.0  0.06  1.0
  Mo  Mo2  1  0.0  0.0  0.86  1.0

data_MgNiMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   2.77
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   99.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNiMo2
_chemical_formula_sum   'Mg2 Ni2 Mo4'
_cell_volume   122.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.29  1.0
  Ni  Ni1  2  0.0  0.0  0.27  1.0
  Mo  Mo2  2  -0.0  0.0  0.94  1.0
  Mo  Mo3  2  0.0  0.0  0.14  1.0

Mg Ni Mo Mo