data_MnCuOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   2.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCuOs2
_chemical_formula_sum   'Mn1 Cu1 Os2'
_cell_volume   51.87
_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  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.65  0.0  0.0  1.0
  Os  Os2  1  0.33  0.83  0.33  1.0
  Os  Os3  1  0.33  0.17  0.33  1.0

data_MnCuOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   108.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCuOs2
_chemical_formula_sum   'Mn1 Cu1 Os2'
_cell_volume   51.87
_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
  Cu  Cu1  1  0.0  0.65  0.0  1.0
  Os  Os2  1  0.33  0.33  0.17  1.0
  Os  Os3  1  0.33  0.33  0.83  1.0

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