data_Ga2MoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62
_cell_length_b   9.62
_cell_length_c   9.62
_cell_angle_alpha   17.24
_cell_angle_beta   17.24
_cell_angle_gamma   17.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2MoAs
_chemical_formula_sum   'Ga2 Mo1 As1'
_cell_volume   68.31
_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
  Ga  Ga1  1  0.0  0.0  0.49  1.0
  Ga  Ga2  1  0.0  0.0  0.94  1.0
  Mo  Mo3  1  0.0  0.0  0.22  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ga2MoAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   2.88
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   99.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ga2MoAs
_chemical_formula_sum   'Ga4 Mo2 As2'
_cell_volume   136.63
_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
  Ga  Ga0  2  0.0  0.0  0.06  1.0
  Ga  Ga1  2  0.0  0.0  0.51  1.0
  Mo  Mo2  2  0.0  0.0  0.78  1.0
  As  As3  2  0.0  0.0  0.0  1.0

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