data_Ca2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   6.78
_cell_angle_alpha   91.57
_cell_angle_beta   91.57
_cell_angle_gamma   87.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrSe
_chemical_formula_sum   'Ca2 Ir1 Se1'
_cell_volume   85.99
_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  0.38  0.0  0.08  1.0
  Ca  Ca1  1  0.5  0.0  0.7  1.0
  Ir  Ir2  1  0.87  0.0  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ca2IrSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   91.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2IrSe
_chemical_formula_sum   'Ca2 Ir1 Se1'
_cell_volume   86.07
_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  1  0.38  0.0  0.08  1.0
  Ca  Ca1  1  0.5  0.0  0.7  1.0
  Ir  Ir2  1  0.87  0.0  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ca Ca Ir Se
Ca Ca Ir Se 0 3 o o o 0 1 o o - 0 2 o o o 0 2 - o o 1 2 - o o 1 2 o o o 1 3 o o + 1 3 + o + 2 3 + o o 