data_MnCrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.53
_cell_angle_alpha   99.73
_cell_angle_beta   99.73
_cell_angle_gamma   33.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCrOs2
_chemical_formula_sum   'Mn1 Cr1 Os2'
_cell_volume   51.82
_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  0.34  0.0  0.12  1.0
  Cr  Cr0  1  0.96  0.0  0.2  1.0
  Os  Os2  1  0.02  0.0  0.06  1.0
  Os  Os3  1  0.58  0.0  0.3  1.0

data_MnCrOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.53
_cell_length_c   4.56
_cell_angle_alpha   99.73
_cell_angle_beta   106.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCrOs2
_chemical_formula_sum   'Mn1 Cr1 Os2'
_cell_volume   51.82
_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  0.12  0.34  1.0
  Cr  Cr1  1  0.0  0.2  0.96  1.0
  Os  Os2  1  0.0  0.06  0.02  1.0
  Os  Os3  1  0.0  0.3  0.58  1.0

Mn Cr Os Os
Mn Cr Os Os 0 2 o o o 0 3 o o o 1 2 + o o 