data_CaMn2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   149.64
_cell_angle_beta   128.35
_cell_angle_gamma   61.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Os
_chemical_formula_sum   'Ca1 Mn2 Os1'
_cell_volume   59.64
_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  0.94  1.0
  Mn  Mn1  1  0.4  0.0  0.4  1.0
  Mn  Mn2  1  0.0  0.0  0.16  1.0
  Os  Os3  1  0.4  0.0  0.28  1.0

data_CaMn2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.65
_cell_length_c   5.33
_cell_angle_alpha   115.82
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Os
_chemical_formula_sum   'Ca1 Mn2 Os1'
_cell_volume   59.64
_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  0.06  0.06  0.06  1.0
  Mn  Mn1  1  0.84  0.84  0.84  1.0
  Mn  Mn2  1  1.0  0.6  1.0  1.0
  Os  Os3  1  0.12  0.72  0.12  1.0

Ca Mn Mn Os
Ca Mn Mn Os 0 2 o o + 1 3 o o o 