data_CaAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   142.97
_cell_angle_beta   139.96
_cell_angle_gamma   55.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu2Se
_chemical_formula_sum   'Ca1 Au2 Se1'
_cell_volume   87.32
_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  0.0  1.0
  Au  Au0  1  0.94  0.0  0.78  1.0
  Au  Au1  1  0.0  0.09  0.61  1.0
  Se  Se3  1  0.0  0.0  0.39  1.0

data_CaAu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.18
_cell_length_c   6.1
_cell_angle_alpha   110.02
_cell_angle_beta   108.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu2Se
_chemical_formula_sum   'Ca1 Au2 Se1'
_cell_volume   87.32
_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
  Au  Au1  1  0.0  0.78  0.85  1.0
  Au  Au2  1  0.91  0.52  0.52  1.0
  Se  Se3  1  0.0  0.39  0.39  1.0

Ca Au Au Se