data_MgBeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   4.34
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   97.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeMo2
_chemical_formula_sum   'Mg1 Be1 Mo2'
_cell_volume   60.38
_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  0.35  0.17  0.84  1.0
  Be  Be0  1  0.93  0.0  0.45  1.0
  Mo  Mo2  1  0.57  0.0  0.1  1.0
  Mo  Mo3  1  0.91  0.17  0.32  1.0

data_MgBeMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.34
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   97.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeMo2
_chemical_formula_sum   'Mg1 Be1 Mo2'
_cell_volume   60.38
_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  0.35  0.17  0.84  1.0
  Be  Be1  1  0.93  0.0  0.45  1.0
  Mo  Mo2  1  0.57  0.0  0.1  1.0
  Mo  Mo3  1  0.91  0.17  0.32  1.0

Mg Be Mo Mo
Mg Be Mo Mo 0 2 o o + 1 3 o o o 2 3 o o o 