data_Mg2TaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaMo
_chemical_formula_sum   'Mg2 Ta1 Mo1'
_cell_volume   74.2
_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  0.53  1.0
  Mg  Mg1  1  0.39  0.39  0.54  1.0
  Ta  Ta3  1  0.39  0.39  0.13  1.0
  Mo  Mo2  1  0.0  0.0  0.78  1.0

data_Mg2TaMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2TaMo
_chemical_formula_sum   'Mg4 Ta2 Mo2'
_cell_volume   148.41
_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  0.53  1.0
  Mg  Mg1  2  0.39  0.0  0.54  1.0
  Ta  Ta2  2  0.39  0.0  0.13  1.0
  Mo  Mo3  2  0.0  0.0  0.78  1.0

Mg Mg Ta Mo
Mg Mg Ta Mo 0 1 o o o 0 3 o o o 1 3 + o o 1 3 o + o 1 3 o o o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 