data_MgBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   31.49
_cell_angle_beta   31.49
_cell_angle_gamma   31.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBSe2
_chemical_formula_sum   'Mg1 B1 Se2'
_cell_volume   68.59
_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  0.0  0.0  0.35  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.78  1.0
  Se  Se3  1  0.0  0.0  0.92  1.0

data_MgBSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   3.56
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   108.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgBSe2
_chemical_formula_sum   'Mg2 B2 Se4'
_cell_volume   137.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.65  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  -0.0  0.0  0.22  1.0
  Se  Se3  2  0.0  0.0  0.08  1.0

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