data_ZrGaMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82
_cell_length_b   9.82
_cell_length_c   9.82
_cell_angle_alpha   16.9
_cell_angle_beta   16.9
_cell_angle_gamma   16.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaMo2
_chemical_formula_sum   'Zr1 Ga1 Mo2'
_cell_volume   69.85
_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
  Zr  Zr3  1  0.0  0.0  0.52  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.57  1.0
  Mo  Mo2  1  0.0  0.0  0.47  1.0

data_ZrGaMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   2.89
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   99.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrGaMo2
_chemical_formula_sum   'Zr2 Ga2 Mo4'
_cell_volume   139.71
_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
  Zr  Zr0  2  -0.0  0.0  0.48  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  -0.0  0.0  0.43  1.0
  Mo  Mo3  2  0.0  0.0  0.53  1.0

Zr Ga Mo Mo
Zr Ga Mo Mo 0 3 o o o 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 