data_MnCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2Br
_chemical_formula_sum   'Mn1 Cu2 Br1'
_cell_volume   61.55
_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  Mn3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.57  0.57  0.96  1.0
  Cu  Cu2  1  0.57  0.57  0.27  1.0
  Br  Br0  1  0.0  0.0  0.11  1.0

data_MnCu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnCu2Br
_chemical_formula_sum   'Mn2 Cu4 Br2'
_cell_volume   123.09
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.07  0.5  0.27  1.0
  Cu  Cu2  2  0.07  0.5  0.96  1.0
  Br  Br3  2  0.0  0.0  0.11  1.0

Mn Cu Cu Br
Mn Cu Cu Br 0 3 o o o 0 1 o - - 0 1 - o - 0 1 - - - 1 3 o + + 1 3 + o + 1 3 + + + 1 2 o o + 2 3 o + o 2 3 + o o 2 3 + + o 