data_SrCaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   45.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaMn2
_chemical_formula_sum   'Sr1 Ca1 Mn2'
_cell_volume   98.91
_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
  Sr  Sr3  1  0.76  0.0  0.55  1.0
  Ca  Ca0  1  0.0  0.0  0.74  1.0
  Mn  Mn1  1  0.76  0.0  0.09  1.0
  Mn  Mn2  1  0.0  0.0  0.94  1.0

data_SrCaMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.86
_cell_length_c   6.26
_cell_angle_alpha   112.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaMn2
_chemical_formula_sum   'Sr1 Ca1 Mn2'
_cell_volume   98.91
_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
  Sr  Sr0  1  0.24  0.55  0.55  1.0
  Ca  Ca1  1  0.0  0.74  0.74  1.0
  Mn  Mn2  1  0.0  0.94  0.94  1.0
  Mn  Mn3  1  0.24  0.09  0.09  1.0

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