data_BeInSe2
_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   151.0
_cell_angle_beta   149.15
_cell_angle_gamma   42.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeInSe2
_chemical_formula_sum   'Be1 In1 Se2'
_cell_volume   84.36
_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
  Be  Be0  1  0.0  0.0  0.78  1.0
  In  In1  1  0.0  0.86  0.58  1.0
  Se  Se2  1  0.0  0.0  0.39  1.0
  Se  Se3  1  0.75  0.0  0.24  1.0

data_BeInSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.71
_cell_length_c   6.98
_cell_angle_alpha   105.43
_cell_angle_beta   104.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeInSe2
_chemical_formula_sum   'Be1 In1 Se2'
_cell_volume   84.36
_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
  Be  Be0  1  0.22  0.22  0.22  1.0
  In  In1  1  0.42  0.27  0.27  1.0
  Se  Se2  1  0.5  0.76  0.5  1.0
  Se  Se3  1  0.61  0.61  0.61  1.0

Be In Se Se
Be In Se Se 0 1 o - o 2 3 - o o 