data_BeGaMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaMo2
_chemical_formula_sum   'Be1 Ga1 Mo2'
_cell_volume   57.56
_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
  Be  Be0  1  0.0  0.0  0.81  1.0
  Ga  Ga1  1  0.6  0.6  0.07  1.0
  Mo  Mo2  1  0.0  0.0  0.13  1.0
  Mo  Mo3  1  0.6  0.6  0.41  1.0

data_BeGaMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeGaMo2
_chemical_formula_sum   'Be2 Ga2 Mo4'
_cell_volume   115.12
_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
  Be  Be0  2  0.0  0.0  0.81  1.0
  Ga  Ga1  2  0.1  0.5  0.07  1.0
  Mo  Mo2  2  0.0  0.0  0.13  1.0
  Mo  Mo3  2  0.1  0.5  0.41  1.0

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