data_GaFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   4.84
_cell_angle_alpha   100.77
_cell_angle_beta   100.77
_cell_angle_gamma   40.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2As
_chemical_formula_sum   'Ga1 Fe2 As1'
_cell_volume   53.49
_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  Ga3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.22  0.0  0.51  1.0
  Fe  Fe2  1  0.63  0.0  0.23  1.0
  As  As0  1  0.42  0.0  0.37  1.0

data_GaFe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.16
_cell_length_c   4.84
_cell_angle_alpha   100.77
_cell_angle_beta   90.0
_cell_angle_gamma   110.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2As
_chemical_formula_sum   'Ga1 Fe2 As1'
_cell_volume   53.49
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.37  0.77  1.0
  Fe  Fe2  1  0.0  0.78  0.49  1.0
  As  As3  1  0.0  0.58  0.63  1.0

Ga Fe Fe As