data_MnBe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe2Mo
_chemical_formula_sum   'Mn1 Be2 Mo1'
_cell_volume   44.82
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.8  0.0  0.74  1.0
  Be  Be1  1  0.0  0.8  0.74  1.0
  Mo  Mo3  1  0.8  0.8  0.0  1.0

data_MnBe2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnBe2Mo
_chemical_formula_sum   'Mn2 Be4 Mo2'
_cell_volume   89.64
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Be  Be1  4  0.4  0.4  0.74  1.0
  Mo  Mo2  2  0.3  0.5  0.0  1.0

Mn Be Be Mo
Mn Be Be Mo 0 3 - - o 0 1 - o - 0 2 o - - 1 2 + - o 1 3 o - + 2 3 - o + 