data_BaIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   6.05
_cell_angle_alpha   105.93
_cell_angle_beta   105.93
_cell_angle_gamma   42.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn2Se
_chemical_formula_sum   'Ba1 In2 Se1'
_cell_volume   129.59
_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  0.62  0.0  0.62  1.0
  In  In1  1  0.94  0.0  0.19  1.0
  In  In2  1  0.26  0.0  0.43  1.0
  Se  Se3  1  0.42  0.0  0.2  1.0

data_BaIn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   5.74
_cell_length_c   6.05
_cell_angle_alpha   105.93
_cell_angle_beta   90.0
_cell_angle_gamma   111.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn2Se
_chemical_formula_sum   'Ba1 In2 Se1'
_cell_volume   129.59
_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  0.38  0.38  1.0
  In  In1  1  0.0  0.06  0.81  1.0
  In  In2  1  0.0  0.74  0.57  1.0
  Se  Se3  1  0.0  0.58  0.8  1.0

Ba In In Se