data_MgBe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.2
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   91.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe2Se
_chemical_formula_sum   'Mg1 Be2 Se1'
_cell_volume   64.3
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.68  0.1  0.32  1.0
  Be  Be1  1  0.73  0.1  0.04  1.0
  Se  Se3  1  0.7  0.0  0.18  1.0

data_MgBe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.2
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   91.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe2Se
_chemical_formula_sum   'Mg1 Be2 Se1'
_cell_volume   64.3
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.68  0.1  0.32  1.0
  Be  Be2  1  0.73  0.1  0.04  1.0
  Se  Se3  1  0.7  0.0  0.18  1.0

Mg Be Be Se