data_CaMnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   146.38
_cell_angle_beta   146.38
_cell_angle_gamma   48.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnNi
_chemical_formula_sum   'Ca1 Mn1 Ni1'
_cell_volume   57.36
_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  0.05  1.0
  Mn  Mn1  1  0.0  0.0  0.02  1.0
  Ni  Ni2  1  0.0  0.0  0.38  1.0

data_CaMnNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   114.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMnNi
_chemical_formula_sum   'Ca2 Mn2 Ni2'
_cell_volume   114.73
_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  0.95  1.0
  Mn  Mn1  2  0.0  0.0  0.98  1.0
  Ni  Ni2  2  0.0  0.0  0.62  1.0

Ca Mn Ni