data_Ca2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   34.41
_cell_angle_beta   34.41
_cell_angle_gamma   34.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SeCl
_chemical_formula_sum   'Ca2 Se1 Cl1'
_cell_volume   101.84
_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  0.94  1.0
  Ca  Ca1  1  0.0  0.0  0.07  1.0
  Se  Se3  1  0.0  0.0  0.01  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2SeCl
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.27
_cell_length_b   4.2
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   109.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Ca2SeCl
_chemical_formula_sum   'Ca4 Se2 Cl2'
_cell_volume   203.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.0  0.0  0.44  1.0
  Se  Se1  2  0.0  0.0  0.5  1.0
  Cl  Cl2  2  0.0  0.0  0.5  1.0

Ca Ca Se Cl