data_Ba(BeMo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   148.74
_cell_angle_beta   148.74
_cell_angle_gamma   44.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(BeMo)2
_chemical_formula_sum   'Ba1 Be2 Mo2'
_cell_volume   99.0
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.0  0.0  0.47  1.0
  Be  Be2  1  0.0  0.0  0.79  1.0
  Mo  Mo3  1  0.0  0.93  0.32  1.0
  Mo  Mo4  1  0.93  0.0  0.32  1.0

data_Ba(BeMo)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   112.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba(BeMo)2
_chemical_formula_sum   'Ba2 Be4 Mo4'
_cell_volume   198.01
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  0.0  0.0  0.21  1.0
  Be  Be2  2  0.0  0.0  0.53  1.0
  Mo  Mo3  4  0.47  0.47  0.62  1.0

Ba Be Be Mo Mo