data_MgCoMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.2
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCoMo2
_chemical_formula_sum   'Mg1 Co1 Mo2'
_cell_volume   59.4
_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  Mg1  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.56  0.1  0.0  1.0
  Mo  Mo2  1  0.0  0.1  0.26  1.0
  Mo  Mo3  1  0.56  0.0  0.26  1.0

data_MgCoMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.2
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCoMo2
_chemical_formula_sum   'Mg1 Co1 Mo2'
_cell_volume   59.4
_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
  Co  Co1  1  0.56  0.1  -0.0  1.0
  Mo  Mo2  1  0.0  0.1  0.26  1.0
  Mo  Mo3  1  0.56  0.0  0.26  1.0

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