data_CaCr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.25
_cell_angle_alpha   103.16
_cell_angle_beta   103.16
_cell_angle_gamma   35.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Os
_chemical_formula_sum   'Ca1 Cr2 Os1'
_cell_volume   71.68
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.23  0.0  0.2  1.0
  Cr  Cr2  1  0.85  0.0  0.9  1.0
  Os  Os3  1  0.04  0.0  0.55  1.0

data_CaCr2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.91
_cell_length_c   5.25
_cell_angle_alpha   103.16
_cell_angle_beta   90.0
_cell_angle_gamma   107.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Os
_chemical_formula_sum   'Ca1 Cr2 Os1'
_cell_volume   71.68
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.15  0.1  1.0
  Cr  Cr2  1  0.0  0.77  0.8  1.0
  Os  Os3  1  0.0  0.96  0.45  1.0

Ca Cr Cr Os