data_MgCrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.19
_cell_angle_alpha   91.13
_cell_angle_beta   91.13
_cell_angle_gamma   31.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrMo2
_chemical_formula_sum   'Mg1 Cr1 Mo2'
_cell_volume   61.59
_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  0.21  0.0  0.86  1.0
  Cr  Cr0  1  0.58  0.0  0.6  1.0
  Mo  Mo2  1  0.12  0.0  0.0  1.0
  Mo  Mo3  1  0.84  0.0  0.32  1.0

data_MgCrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   4.76
_cell_length_c   5.19
_cell_angle_alpha   91.13
_cell_angle_beta   90.0
_cell_angle_gamma   105.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrMo2
_chemical_formula_sum   'Mg1 Cr1 Mo2'
_cell_volume   61.59
_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  0.79  0.14  1.0
  Cr  Cr1  1  0.0  0.42  0.4  1.0
  Mo  Mo2  1  0.0  0.16  0.68  1.0
  Mo  Mo3  1  0.0  0.88  1.0  1.0

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