data_BaIn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   130.82
_cell_angle_beta   130.82
_cell_angle_gamma   72.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn2As
_chemical_formula_sum   'Ba1 In2 As1'
_cell_volume   120.26
_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  Ba1  1  0.49  0.0  0.42  1.0
  In  In2  1  0.0  0.0  0.84  1.0
  In  In3  1  0.0  0.49  0.42  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaIn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   5.99
_cell_angle_alpha   114.59
_cell_angle_beta   114.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn2As
_chemical_formula_sum   'Ba1 In2 As1'
_cell_volume   120.26
_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  0.42  0.93  0.93  1.0
  In  In1  1  0.84  0.84  0.84  1.0
  In  In2  1  0.93  0.42  0.93  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ba In In As