data_GaMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   5.52
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaMo3
_chemical_formula_sum   'Ga2 Mo6'
_cell_volume   125.11
_cell_formula_units_Z   2
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
  Ga  Ga0  1  0.0  0.0  0.26  1.0
  Ga  Ga1  1  0.31  0.76  0.65  1.0
  Mo  Mo2  1  0.31  0.0  0.66  1.0
  Mo  Mo3  1  0.0  0.76  0.25  1.0
  Mo  Mo4  1  0.0  0.32  0.81  1.0
  Mo  Mo5  1  0.0  0.21  0.81  1.0
  Mo  Mo6  1  0.31  0.08  0.1  1.0
  Mo  Mo7  1  0.31  0.44  0.1  1.0

data_GaMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.91
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaMo3
_chemical_formula_sum   'Ga2 Mo6'
_cell_volume   125.11
_cell_formula_units_Z   2
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
  Ga  Ga0  1  0.0  0.74  0.0  1.0
  Ga  Ga1  1  0.69  0.35  0.24  1.0
  Mo  Mo2  1  0.0  0.19  0.68  1.0
  Mo  Mo3  1  0.0  0.19  0.79  1.0
  Mo  Mo4  1  0.0  0.75  0.24  1.0
  Mo  Mo5  1  0.69  0.34  0.0  1.0
  Mo  Mo6  1  0.69  0.9  0.56  1.0
  Mo  Mo7  1  0.69  0.9  0.92  1.0

Ga Ga Mo Mo Mo Mo Mo Mo
Ga Ga Mo Mo Mo Mo Mo Mo 0 3 o - o 0 6 o o o 1 2 o + o 3 7 o o o 4 5 o o o 4 7 o o + 5 7 o o + 6 7 o o o 