data_CaV2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   2.65
_cell_angle_alpha   99.31
_cell_angle_beta   99.31
_cell_angle_gamma   117.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Os
_chemical_formula_sum   'Ca1 V2 Os1'
_cell_volume   64.31
_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
  V  V2  1  0.98  0.7  0.26  1.0
  V  V3  1  0.98  0.3  0.26  1.0
  Os  Os1  1  0.78  0.0  0.0  1.0

data_CaV2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   5.36
_cell_length_c   5.37
_cell_angle_alpha   117.22
_cell_angle_beta   99.31
_cell_angle_gamma   99.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Os
_chemical_formula_sum   'Ca1 V2 Os1'
_cell_volume   64.31
_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
  V  V1  1  0.55  0.3  0.27  1.0
  V  V2  1  0.96  0.7  0.68  1.0
  Os  Os3  1  0.0  0.0  0.78  1.0

Ca V V Os