data_GaBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   123.95
_cell_angle_beta   123.95
_cell_angle_gamma   83.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBAs2
_chemical_formula_sum   'Ga1 B1 As2'
_cell_volume   65.81
_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  0.18  0.0  0.73  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.47  1.0
  As  As1  1  0.0  0.18  0.73  1.0

data_GaBAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.64
_cell_angle_alpha   118.02
_cell_angle_beta   118.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBAs2
_chemical_formula_sum   'Ga1 B1 As2'
_cell_volume   65.81
_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  0.73  0.55  0.55  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.47  0.47  0.47  1.0
  As  As3  1  0.55  0.73  0.55  1.0

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