data_Ca2GaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   8.56
_cell_angle_alpha   25.2
_cell_angle_beta   25.2
_cell_angle_gamma   25.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaNi
_chemical_formula_sum   'Ca2 Ga1 Ni1'
_cell_volume   99.97
_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  0.31  1.0
  Ca  Ca1  1  0.0  0.0  0.53  1.0
  Ga  Ga2  1  0.0  0.0  0.42  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_Ca2GaNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   3.73
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   104.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2GaNi
_chemical_formula_sum   'Ca4 Ga2 Ni2'
_cell_volume   199.95
_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+1/2, y+1/2, z'
  4  '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  2  0.0  0.0  0.47  1.0
  Ca  Ca1  2  0.0  0.0  0.69  1.0
  Ga  Ga2  2  0.0  0.0  0.58  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

Ca Ca Ga Ni
Ca Ca Ga Ni 0 2 o o o 0 3 o o o 1 2 o o o 