data_CaMoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   147.2
_cell_angle_beta   127.02
_cell_angle_gamma   63.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoOs2
_chemical_formula_sum   'Ca1 Mo1 Os2'
_cell_volume   68.75
_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
  Mo  Mo1  1  0.0  0.0  0.62  1.0
  Os  Os2  1  0.54  0.0  0.55  1.0
  Os  Os3  1  0.0  0.43  0.07  1.0

data_CaMoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.85
_cell_length_c   5.44
_cell_angle_alpha   116.49
_cell_angle_beta   106.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoOs2
_chemical_formula_sum   'Ca1 Mo1 Os2'
_cell_volume   68.75
_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
  Mo  Mo1  1  0.38  0.38  0.38  1.0
  Os  Os2  1  0.93  0.36  0.36  1.0
  Os  Os3  1  0.99  0.45  0.99  1.0

Ca Mo Os Os