data_MnB2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   4.45
_cell_angle_alpha   101.09
_cell_angle_beta   101.09
_cell_angle_gamma   44.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnB2Se
_chemical_formula_sum   'Mn1 B2 Se1'
_cell_volume   48.55
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.3  0.0  0.17  1.0
  B  B1  1  0.13  0.0  0.19  1.0
  Se  Se3  1  0.21  0.0  0.18  1.0

data_MnB2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.98
_cell_length_c   4.45
_cell_angle_alpha   101.09
_cell_angle_beta   90.0
_cell_angle_gamma   112.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnB2Se
_chemical_formula_sum   'Mn1 B2 Se1'
_cell_volume   48.55
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.7  0.83  1.0
  B  B2  1  0.0  0.87  0.81  1.0
  Se  Se3  1  0.0  0.79  0.82  1.0

Mn B B Se