data_Ca2ReNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   132.21
_cell_angle_beta   132.21
_cell_angle_gamma   69.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReNi
_chemical_formula_sum   'Ca2 Re1 Ni1'
_cell_volume   78.73
_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  0.0  1.0
  Ca  Ca1  1  0.13  0.0  0.16  1.0
  Re  Re3  1  0.0  0.13  0.16  1.0
  Ni  Ni2  1  0.0  0.0  0.32  1.0

data_Ca2ReNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   5.27
_cell_angle_alpha   113.9
_cell_angle_beta   113.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReNi
_chemical_formula_sum   'Ca2 Re1 Ni1'
_cell_volume   78.73
_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  0.0  1.0
  Ca  Ca1  1  0.84  0.0  0.97  1.0
  Re  Re2  1  0.97  0.13  0.97  1.0
  Ni  Ni3  1  0.68  0.0  0.68  1.0

Ca Ca Re Ni