data_BaInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   142.82
_cell_angle_beta   142.82
_cell_angle_gamma   53.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInSe2
_chemical_formula_sum   'Ba1 In1 Se2'
_cell_volume   123.26
_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  0.22  0.0  0.11  1.0
  In  In1  1  0.0  0.0  0.23  1.0
  Se  Se2  1  0.0  0.22  0.11  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaInSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   6.98
_cell_angle_alpha   108.59
_cell_angle_beta   108.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInSe2
_chemical_formula_sum   'Ba1 In1 Se2'
_cell_volume   123.26
_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  0.89  0.0  0.11  1.0
  In  In1  1  0.77  0.0  0.77  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.11  0.22  0.11  1.0

Ba In Se Se
Ba In Se Se 0 3 o o o 1 3 o o o 2 3 o o o 