data_MnBeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   40.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBeSb2
_chemical_formula_sum   'Mn1 Be1 Sb2'
_cell_volume   70.03
_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  0.85  0.0  0.95  1.0
  Be  Be0  1  0.0  0.0  0.53  1.0
  Sb  Sb2  1  0.0  0.0  1.0  1.0
  Sb  Sb3  1  0.85  0.0  0.91  1.0

data_MnBeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   5.42
_cell_angle_alpha   110.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBeSb2
_chemical_formula_sum   'Mn1 Be1 Sb2'
_cell_volume   70.03
_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  0.15  0.95  0.95  1.0
  Be  Be1  1  0.0  0.53  0.53  1.0
  Sb  Sb2  1  0.0  1.0  1.0  1.0
  Sb  Sb3  1  0.15  0.91  0.91  1.0

Mn Be Sb Sb
Mn Be Sb Sb 0 3 o o o 0 1 + o o 0 2 + o o 1 3 - o o 1 2 o o o 2 3 - o o 