data_Mg2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   145.17
_cell_angle_beta   128.52
_cell_angle_gamma   63.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BMo
_chemical_formula_sum   'Mg2 B1 Mo1'
_cell_volume   63.64
_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  0.28  0.0  1.0
  Mg  Mg2  1  0.0  0.0  0.32  1.0
  B  B0  1  0.0  0.0  0.43  1.0
  Mo  Mo3  1  0.0  0.28  0.61  1.0

data_Mg2BMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.55
_cell_length_c   5.24
_cell_angle_alpha   115.74
_cell_angle_beta   107.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BMo
_chemical_formula_sum   'Mg2 B1 Mo1'
_cell_volume   63.64
_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  0.68  0.68  0.68  1.0
  Mg  Mg1  1  1.0  0.28  0.28  1.0
  B  B2  1  0.57  0.57  0.57  1.0
  Mo  Mo3  1  0.39  0.66  0.66  1.0

Mg Mg B Mo