data_Ca2NiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   5.42
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiSe
_chemical_formula_sum   'Ca2 Ni1 Se1'
_cell_volume   94.31
_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  0.17  0.0  0.57  1.0
  Ca  Ca1  1  0.79  0.71  0.94  1.0
  Ni  Ni2  1  0.93  0.0  0.9  1.0
  Se  Se3  1  0.61  0.71  0.61  1.0

data_Ca2NiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.68
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiSe
_chemical_formula_sum   'Ca2 Ni1 Se1'
_cell_volume   94.31
_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  0.21  0.06  0.29  1.0
  Ca  Ca1  1  0.83  0.43  0.0  1.0
  Ni  Ni2  1  0.07  0.1  0.0  1.0
  Se  Se3  1  0.39  0.39  0.29  1.0

Ca Ca Ni Se