data_BeAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   6.24
_cell_angle_alpha   95.19
_cell_angle_beta   95.19
_cell_angle_gamma   33.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAgSe2
_chemical_formula_sum   'Be1 Ag1 Se2'
_cell_volume   110.24
_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  Be1  1  0.17  0.0  0.97  1.0
  Ag  Ag0  1  0.56  0.0  0.75  1.0
  Se  Se2  1  0.73  0.0  0.3  1.0
  Se  Se3  1  0.37  0.0  0.51  1.0

data_BeAgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.67
_cell_length_c   6.24
_cell_angle_alpha   95.19
_cell_angle_beta   90.0
_cell_angle_gamma   106.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAgSe2
_chemical_formula_sum   'Be1 Ag1 Se2'
_cell_volume   110.24
_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  0.83  0.03  1.0
  Ag  Ag1  1  0.0  0.44  0.25  1.0
  Se  Se2  1  0.0  0.27  0.7  1.0
  Se  Se3  1  0.0  0.63  0.49  1.0

Be Ag Se Se
Be Ag Se Se 0 1 - o o 0 1 o o o 0 1 - + o 0 0 + - o 0 2 - o + 0 2 o o + 0 3 o o o 0 3 o o + 1 3 o o o 1 2 o o o 2 3 o o o 2 2 + - o 