data_Mg2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   6.05
_cell_angle_alpha   107.63
_cell_angle_beta   107.63
_cell_angle_gamma   58.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BSe
_chemical_formula_sum   'Mg2 B1 Se1'
_cell_volume   71.27
_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  Mg1  1  0.47  0.0  0.19  1.0
  Mg  Mg2  1  0.09  0.0  0.49  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.28  0.0  0.84  1.0

data_Mg2BSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.83
_cell_length_c   6.05
_cell_angle_alpha   107.63
_cell_angle_beta   90.0
_cell_angle_gamma   119.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BSe
_chemical_formula_sum   'Mg2 B1 Se1'
_cell_volume   71.27
_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  0.53  0.81  1.0
  Mg  Mg1  1  0.0  0.91  0.51  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.72  0.16  1.0

Mg Mg B Se
Mg Mg B Se 0 2 o o o 0 3 o o - 1 3 o o o 2 3 o o - 