data_Ca2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   3.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AsSe
_chemical_formula_sum   'Ca2 As1 Se1'
_cell_volume   97.28
_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  Ca1  1  0.83  0.87  0.78  1.0
  Ca  Ca2  1  0.83  0.13  0.78  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.65  0.0  0.0  1.0

data_Ca2AsSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.55
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2AsSe
_chemical_formula_sum   'Ca2 As1 Se1'
_cell_volume   97.31
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.78  0.13  0.83  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.65  1.0

Ca Ca As Se