data_[Ca1Mn1Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8764]
_cell_length_b [4.3764]
_cell_length_c [5.6140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaMnRu2]
_chemical_formula_sum '[Ca1 Mn1 Ru2]'
_cell_volume [68.5237]
_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  0.4563  0.0000  0.5191  1
  Mn  Mn1  1  0.0888  0.5000  0.7907  1
  Ru  Ru2  1  0.1863  0.0000  0.0199  1
  Ru  Ru3  1  0.7687  0.5000  0.1703  1
]