data_MnNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiMo2
_chemical_formula_sum   'Mn1 Ni1 Mo2'
_cell_volume   55.1
_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
  Mn  Mn0  1  0.0  0.0  0.17  1.0
  Ni  Ni3  1  0.65  0.0  0.97  1.0
  Mo  Mo1  1  0.65  0.0  0.12  1.0
  Mo  Mo2  1  0.0  0.0  0.94  1.0

data_MnNiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiMo2
_chemical_formula_sum   'Mn1 Ni1 Mo2'
_cell_volume   55.1
_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
  Mn  Mn0  1  0.0  0.0  0.17  1.0
  Ni  Ni1  1  0.65  0.0  0.97  1.0
  Mo  Mo2  1  0.0  0.0  0.94  1.0
  Mo  Mo3  1  0.65  0.0  0.12  1.0

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