data_CaFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   2.69
_cell_angle_alpha   101.23
_cell_angle_beta   101.23
_cell_angle_gamma   119.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeOs2
_chemical_formula_sum   'Ca1 Fe1 Os2'
_cell_volume   61.67
_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
  Fe  Fe1  1  0.7  0.0  0.0  1.0
  Os  Os2  1  0.83  0.69  0.24  1.0
  Os  Os3  1  0.83  0.31  0.24  1.0

data_CaFeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   5.01
_cell_length_c   5.34
_cell_angle_alpha   116.0
_cell_angle_beta   101.23
_cell_angle_gamma   96.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeOs2
_chemical_formula_sum   'Ca1 Fe1 Os2'
_cell_volume   61.67
_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
  Fe  Fe1  1  0.0  0.0  0.7  1.0
  Os  Os2  1  0.55  0.31  0.13  1.0
  Os  Os3  1  0.93  0.69  0.52  1.0

Ca Fe Os Os
Ca Fe Os Os 0 2 - - o 0 2 - - - 0 1 - o o 1 3 o o o 1 2 o - o 2 3 o o o 