data_CaAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   126.61
_cell_angle_beta   117.27
_cell_angle_gamma   86.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu2Se
_chemical_formula_sum   'Ca1 Au2 Se1'
_cell_volume   89.56
_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  0.68  1.0
  Au  Au0  1  0.0  0.0  0.14  1.0
  Au  Au1  1  0.0  0.65  0.02  1.0
  Se  Se3  1  0.29  0.0  0.55  1.0

data_CaAu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.57
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   62.73
_cell_angle_beta   63.31
_cell_angle_gamma   63.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu2Se
_chemical_formula_sum   'Ca1 Au2 Se1'
_cell_volume   89.56
_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  0.68  1.0
  Au  Au1  1  0.0  0.0  0.14  1.0
  Au  Au2  1  0.65  0.0  0.37  1.0
  Se  Se3  1  0.0  0.71  0.55  1.0

Ca Au Au Se