data_CaMn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Ni
_chemical_formula_sum   'Ca1 Mn2 Ni1'
_cell_volume   59.67
_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  0.29  1.0
  Mn  Mn1  1  0.45  0.45  0.58  1.0
  Mn  Mn2  1  0.0  0.0  0.62  1.0
  Ni  Ni3  1  0.45  0.45  0.13  1.0

data_CaMn2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMn2Ni
_chemical_formula_sum   'Ca2 Mn4 Ni2'
_cell_volume   119.35
_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  0.29  1.0
  Mn  Mn1  2  0.0  0.0  0.62  1.0
  Mn  Mn2  2  0.45  0.0  0.58  1.0
  Ni  Ni3  2  0.45  0.0  0.13  1.0

Ca Mn Mn Ni
Ca Mn Mn Ni 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 