data_CaNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.28
_cell_angle_alpha   108.83
_cell_angle_beta   108.83
_cell_angle_gamma   50.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Se
_chemical_formula_sum   'Ca1 Ni2 Se1'
_cell_volume   71.95
_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  0.55  0.0  0.78  1.0
  Ni  Ni1  1  0.04  0.0  0.71  1.0
  Ni  Ni2  1  0.46  0.0  0.11  1.0
  Se  Se3  1  0.97  0.0  0.81  1.0

data_CaNi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.36
_cell_length_c   5.28
_cell_angle_alpha   108.83
_cell_angle_beta   90.0
_cell_angle_gamma   115.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Se
_chemical_formula_sum   'Ca1 Ni2 Se1'
_cell_volume   71.95
_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  0.45  0.22  1.0
  Ni  Ni1  1  0.0  0.54  0.89  1.0
  Ni  Ni2  1  0.0  0.96  0.29  1.0
  Se  Se3  1  0.0  0.03  0.19  1.0

Ca Ni Ni Se