data_BaGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaAs2
_chemical_formula_sum   'Ba1 Ga1 As2'
_cell_volume   104.75
_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
  Ba  Ba2  1  0.0  0.0  0.32  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.6  0.0  0.22  1.0
  As  As1  1  0.6  0.0  0.41  1.0

data_BaGaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaAs2
_chemical_formula_sum   'Ba1 Ga1 As2'
_cell_volume   104.75
_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
  Ba  Ba0  1  0.0  0.0  0.32  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.6  0.0  0.22  1.0
  As  As3  1  0.6  0.0  0.41  1.0

Ba Ga As As
Ba Ga As As 0 2 - o o 0 3 - o o 0 1 o o o 1 2 - o o 2 3 o o o 