data_BeCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.06
_cell_angle_alpha   109.1
_cell_angle_beta   109.1
_cell_angle_gamma   88.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCuSe2
_chemical_formula_sum   'Be1 Cu1 Se2'
_cell_volume   81.89
_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  0.0  1.0
  Cu  Cu1  1  0.41  0.0  0.0  1.0
  Se  Se2  1  0.7  0.66  0.0  1.0
  Se  Se3  1  0.7  0.34  0.0  1.0

data_BeCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   88.69
_cell_angle_beta   70.9
_cell_angle_gamma   70.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCuSe2
_chemical_formula_sum   'Be1 Cu1 Se2'
_cell_volume   81.89
_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  0.0  1.0
  Cu  Cu1  1  0.0  0.59  0.0  1.0
  Se  Se2  1  0.0  0.3  0.34  1.0
  Se  Se3  1  0.0  0.3  0.66  1.0

Be Cu Se Se