data_Mg(CoMo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   140.81
_cell_angle_beta   140.81
_cell_angle_gamma   56.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CoMo)2
_chemical_formula_sum   'Mg1 Co2 Mo2'
_cell_volume   78.04
_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  Mg2  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.0  0.19  1.0
  Co  Co1  1  0.0  0.0  0.05  1.0
  Mo  Mo3  1  0.0  0.95  0.56  1.0
  Mo  Mo4  1  0.95  0.0  0.56  1.0

data_Mg(CoMo)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   118.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg(CoMo)2
_chemical_formula_sum   'Mg2 Co4 Mo4'
_cell_volume   156.07
_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  0.0  1.0
  Co  Co1  2  0.0  0.0  0.81  1.0
  Co  Co2  2  0.0  0.0  0.95  1.0
  Mo  Mo3  4  0.48  0.48  0.39  1.0

Mg Co Co Mo Mo
Mg Co Co Mo Mo 0 2 o o o 1 2 o o o 3 4 - + o 