data_CaAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   4.33
_cell_angle_alpha   100.64
_cell_angle_beta   100.64
_cell_angle_gamma   36.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAs2Se
_chemical_formula_sum   'Ca1 As2 Se1'
_cell_volume   98.71
_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
  As  As0  1  0.06  0.0  0.43  1.0
  As  As1  1  0.99  0.0  0.82  1.0
  Se  Se3  1  0.52  0.0  0.12  1.0

data_CaAs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.33
_cell_length_c   6.26
_cell_angle_alpha   100.64
_cell_angle_beta   108.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAs2Se
_chemical_formula_sum   'Ca1 As2 Se1'
_cell_volume   98.71
_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
  As  As1  1  0.0  0.43  0.06  1.0
  As  As2  1  0.0  0.82  0.99  1.0
  Se  Se3  1  0.0  0.12  0.52  1.0

Ca As As Se