data_MgMnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   136.31
_cell_angle_beta   136.31
_cell_angle_gamma   63.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMnMo2
_chemical_formula_sum   'Mg1 Mn1 Mo2'
_cell_volume   59.56
_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
  Mn  Mn1  1  0.0  0.0  0.27  1.0
  Mo  Mo2  1  0.0  0.87  0.13  1.0
  Mo  Mo3  1  0.87  0.0  0.13  1.0

data_MgMnMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   121.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgMnMo2
_chemical_formula_sum   'Mg2 Mn2 Mo4'
_cell_volume   119.12
_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
  Mn  Mn1  2  0.23  0.5  0.73  1.0
  Mo  Mo2  4  0.3  0.43  0.73  1.0

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