data_MnBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   129.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBSe2
_chemical_formula_sum   'Mn1 B1 Se2'
_cell_volume   80.35
_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  Mn1  1  0.57  0.0  0.34  1.0
  B  B0  1  0.0  0.0  0.76  1.0
  Se  Se2  1  0.0  0.0  0.52  1.0
  Se  Se3  1  0.57  0.0  0.96  1.0

data_MnBSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.66
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBSe2
_chemical_formula_sum   'Mn1 B1 Se2'
_cell_volume   80.35
_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  0.57  0.34  1.0
  B  B1  1  0.0  0.0  0.76  1.0
  Se  Se2  1  0.0  0.0  0.52  1.0
  Se  Se3  1  0.0  0.57  0.96  1.0

Mn B Se Se
Mn B Se Se 0 2 o o o 0 2 + o o 1 3 - o o 1 3 o o o 1 2 o o o 