data_CaAs2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.57
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAs2Os
_chemical_formula_sum   'Ca1 As2 Os1'
_cell_volume   77.97
_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  Ca2  1  0.0  0.0  0.33  1.0
  As  As0  1  0.0  0.0  0.46  1.0
  As  As1  1  0.62  0.79  0.46  1.0
  Os  Os3  1  0.62  0.79  0.57  1.0

data_CaAs2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.57
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAs2Os
_chemical_formula_sum   'Ca1 As2 Os1'
_cell_volume   77.97
_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  0.33  1.0
  As  As1  1  0.0  0.0  0.46  1.0
  As  As2  1  0.62  0.79  0.46  1.0
  Os  Os3  1  0.62  0.79  0.57  1.0

Ca As As Os
Ca As As Os 0 1 o o o 2 3 o o o 