data_CaMnSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.53
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   99.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnSn2
_chemical_formula_sum   'Ca1 Mn1 Sn2'
_cell_volume   98.76
_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  0.17  0.0  0.16  1.0
  Sn  Sn2  1  0.46  0.27  0.59  1.0
  Sn  Sn3  1  0.89  0.27  0.74  1.0

data_CaMnSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.53
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   99.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnSn2
_chemical_formula_sum   'Ca1 Mn1 Sn2'
_cell_volume   98.76
_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  0.17  0.0  0.16  1.0
  Sn  Sn2  1  0.46  0.27  0.59  1.0
  Sn  Sn3  1  0.89  0.27  0.74  1.0

Ca Mn Sn Sn
Ca Mn Sn Sn 0 1 o o o 2 3 o o o 