data_GaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   3.9
_cell_angle_alpha   102.09
_cell_angle_beta   94.37
_cell_angle_gamma   135.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAs
_chemical_formula_sum   'Ga1 As1'
_cell_volume   38.23
_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  0.23  1.0
  As  As0  1  0.45  0.0  0.02  1.0

data_GaAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.9
_cell_length_c   3.9
_cell_angle_alpha   77.91
_cell_angle_beta   67.8
_cell_angle_gamma   67.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAs
_chemical_formula_sum   'Ga1 As1'
_cell_volume   38.23
_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  Ga0  1  0.77  0.23  0.0  1.0
  As  As1  1  0.98  0.02  0.45  1.0

Ga As