data_Mg2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.17
_cell_angle_alpha   106.03
_cell_angle_beta   106.03
_cell_angle_gamma   31.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MoCl
_chemical_formula_sum   'Mg2 Mo1 Cl1'
_cell_volume   78.31
_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  0.05  0.0  0.21  1.0
  Mg  Mg2  1  0.28  0.0  0.32  1.0
  Mo  Mo3  1  0.19  0.0  0.7  1.0
  Cl  Cl0  1  0.22  0.0  0.21  1.0

data_Mg2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.17
_cell_length_c   5.52
_cell_angle_alpha   106.03
_cell_angle_beta   105.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MoCl
_chemical_formula_sum   'Mg2 Mo1 Cl1'
_cell_volume   78.31
_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  0.21  0.05  1.0
  Mg  Mg1  1  0.0  0.32  0.28  1.0
  Mo  Mo2  1  0.0  0.7  0.19  1.0
  Cl  Cl3  1  0.0  0.21  0.22  1.0

Mg Mg Mo Cl