data_CaMn2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Pb
_chemical_formula_sum   'Ca1 Mn2 Pb1'
_cell_volume   91.11
_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
  Mn  Mn1  1  0.61  0.0  0.87  1.0
  Mn  Mn2  1  0.61  0.0  0.71  1.0
  Pb  Pb3  1  0.0  0.0  0.29  1.0

data_CaMn2Pb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaMn2Pb
_chemical_formula_sum   'Ca1 Mn2 Pb1'
_cell_volume   91.11
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mn  Mn1  1  0.61  0.0  0.71  1.0
  Mn  Mn2  1  0.61  0.0  0.87  1.0
  Pb  Pb3  1  0.0  0.0  0.29  1.0

Ca Mn Mn Pb
Ca Mn Mn Pb 0 1 - o - 0 3 o o o 1 2 o o o 