data_CaZr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82
_cell_length_b   9.82
_cell_length_c   9.82
_cell_angle_alpha   20.66
_cell_angle_beta   20.66
_cell_angle_gamma   20.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Os
_chemical_formula_sum   'Ca1 Zr2 Os1'
_cell_volume   103.26
_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
  Zr  Zr2  1  0.0  0.0  0.28  1.0
  Zr  Zr3  1  0.0  0.0  0.54  1.0
  Os  Os1  1  0.0  0.0  0.41  1.0

data_CaZr2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.1
_cell_length_b   3.52
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   101.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZr2Os
_chemical_formula_sum   'Ca2 Zr4 Os2'
_cell_volume   206.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  -0.0  0.0  0.46  1.0
  Zr  Zr2  2  0.0  0.0  0.72  1.0
  Os  Os3  2  0.0  0.0  0.59  1.0

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