data_MnBe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   143.99
_cell_angle_beta   125.38
_cell_angle_gamma   67.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe2Br
_chemical_formula_sum   'Mn1 Be2 Br1'
_cell_volume   53.75
_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  Mn3  1  0.0  0.0  0.19  1.0
  Be  Be0  1  0.5  0.0  0.08  1.0
  Be  Be1  1  0.0  0.0  0.86  1.0
  Br  Br2  1  0.5  0.0  0.98  1.0

data_MnBe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.45
_cell_length_c   4.85
_cell_angle_alpha   117.31
_cell_angle_beta   108.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe2Br
_chemical_formula_sum   'Mn1 Be2 Br1'
_cell_volume   53.75
_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  0.81  0.81  0.81  1.0
  Be  Be1  1  0.14  0.14  0.14  1.0
  Be  Be2  1  0.41  0.92  0.41  1.0
  Br  Br3  1  0.52  0.02  0.52  1.0

Mn Be Be Br
Mn Be Be Br 0 2 o o - 1 3 o o - 