data_CrMo2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   131.83
_cell_angle_beta   131.83
_cell_angle_gamma   70.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMo2Os
_chemical_formula_sum   'Cr1 Mo2 Os1'
_cell_volume   58.59
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.94  0.0  0.94  1.0
  Mo  Mo2  1  0.0  0.94  0.94  1.0
  Os  Os3  1  0.0  0.0  0.89  1.0

data_CrMo2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   125.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrMo2Os
_chemical_formula_sum   'Cr2 Mo4 Os2'
_cell_volume   117.17
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Mo  Mo1  4  0.03  0.03  1.0  1.0
  Os  Os2  2  0.11  0.0  0.11  1.0

Cr Mo Mo Os
Cr Mo Mo Os 0 1 - o - 0 2 o - - 0 3 o o - 1 3 + o o 2 3 o + o 