data_MgCrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   4.41
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   99.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrMo2
_chemical_formula_sum   'Mg1 Cr1 Mo2'
_cell_volume   60.94
_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  0.06  0.0  0.89  1.0
  Cr  Cr0  1  0.91  0.2  0.54  1.0
  Mo  Mo2  1  0.58  0.2  0.04  1.0
  Mo  Mo3  1  0.74  0.0  0.35  1.0

data_MgCrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.41
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   99.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrMo2
_chemical_formula_sum   'Mg1 Cr1 Mo2'
_cell_volume   60.94
_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  0.06  0.0  0.89  1.0
  Cr  Cr1  1  0.91  0.2  0.54  1.0
  Mo  Mo2  1  0.58  0.2  0.04  1.0
  Mo  Mo3  1  0.74  0.0  0.35  1.0

Mg Cr Mo Mo
Mg Cr Mo Mo 0 1 - o o 0 2 - o + 0 2 o o + 1 3 o o o 2 3 o o o 