data_Ca3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   140.26
_cell_angle_beta   78.94
_cell_angle_gamma   115.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Os
_chemical_formula_sum   'Ca3 Os1'
_cell_volume   121.11
_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  0.04  0.88  0.76  1.0
  Ca  Ca1  1  0.0  0.74  0.98  1.0
  Ca  Ca2  1  0.0  0.0  0.24  1.0
  Os  Os3  1  0.04  0.0  0.74  1.0

data_Ca3Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   64.99
_cell_angle_beta   70.13
_cell_angle_gamma   70.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Os
_chemical_formula_sum   'Ca3 Os1'
_cell_volume   121.11
_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  0.02  0.0  0.24  1.0
  Ca  Ca1  1  0.24  0.04  0.89  1.0
  Ca  Ca2  1  0.76  0.0  0.24  1.0
  Os  Os3  1  0.26  0.04  0.74  1.0

Ca Ca Ca Os
Ca Ca Ca Os 0 3 o + o 1 2 o + + 